(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.14,7.05,31.026,30]tritriacontane-28,4'-piperidin]-1,3,5(31),9,19,21,25,29-octaen-13-yl acetate

• ChemBase编号: 130471
• 分子式: C46H62N4O11
• 平均质量: 847.00468
• 单一同位素质量: 846.44150882
• SMILES: CC(C)CN1CCC2(CC1)N=C1c3c4C(=O)[C@@]5(C)O/C=C\[C@H](OC)[C@@H](C)[C@@H](OC(=O)C)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(\C)/C(=O)NC(=C1N2)C(=O)c3c(O)c(C)c4O5
• Canonical SMILES: CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C2=O)c2C4=NC5(NC4=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C/[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)CCN(CC5)CC(C)C
• InChI: InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12-,20-15-,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
• InChIKey: ATEBXHFBFRCZMA-DVAZEERGSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^4,^7.0^5,^3^1.0^2^6,^3^0]tritriacontane-28,4'-piperidin]-1,3,5(31),9,19,21,25,29-octaen-13-yl acetate
• IUPAC传统名: (7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^4,^7.0^5,^3^1.0^2^6,^3^0]tritriacontane-28,4'-piperidin]-1,3,5(31),9,19,21,25,29-octaen-13-yl acetate
• 商标名: Mycobutin
• 别名: Rifabutin

登记号

• CAS号: 72559-06-9
• PubChem SID: 162224750
• PubChem CID: 46783538; 6323490
• CHEBI ID: 45367
• ATC码: J04AB04
• CHEMBL: 444633
• Chemspider ID: 10482168
• DrugBank ID: DB00615
• KEGG ID: D00424
• 美国药典/FDA物质标识码: 1W306TDA6S
• 维基百科标题: Rifabutin
• Medline Plus: a693009

理论计算性质

• Acid pKa: 7.928939
• 质子受体: 13
• 质子供体: 5
• LogD (pH = 5.5): 2.148673
• LogD (pH = 7.4): 3.8497198
• Log P: 4.178413
• 摩尔折射率: 232.6445 cm^3
• 极化性: 88.737564 Å^3
• 极化表面积: 205.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: Oral
• 生物利用度: 85%
• 排泄: Renal and fecal
• 半衰期: 28 to 62 hours (mean)
• 代谢: Hepatic
• 蛋白结合率: 85%
• 法定药品分级: POM (UK), ?-only (U.S.)
• 妊娠期药物分类: C (Australia), B (United States)