(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-N-(4-cyclopentylpiperazin-1-yl)carboximidoyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl acetate

• ChemBase编号: 130472
• 分子式: C47H64N4O12
• 平均质量: 877.03066
• 单一同位素质量: 876.45207351
• SMILES: CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(\C)/C(=O)Nc2c(/C=N/N3CCN(CC3)C3CCCC3)c(O)c3c4C(=O)[C@@](C)(O/C=C\[C@H](OC)[C@H]1C)Oc4c(C)c(O)c3c2O
• Canonical SMILES: CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(CC4)C4CCCC4)c(c(c2c(c3C)O)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
• InChI: InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12-,22-17-,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1
• InChIKey: WDZCUPBHRAEYDL-NAFQJNKLSA-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)-26-[(E)-N-(4-cyclopentylpiperazin-1-yl)carboximidoyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl acetate
• IUPAC传统名: (7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-N-(4-cyclopentylpiperazin-1-yl)carboximidoyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl acetate
• 别名: 3{[(4-cyclopentyl-1-piperazinyl)imino]methyl}rifamycin; Rifapentine

登记号

• CAS号: 61379-65-5
• PubChem SID: 162224751
• PubChem CID: 71308308; 5462354
• CHEBI ID: 45304
• ATC码: J04AB05
• CHEMBL: 1660
• Chemspider ID: 10482075
• DrugBank ID: DB01201
• KEGG ID: D00879
• 美国药典/FDA物质标识码: XJM390A33U
• 维基百科标题: Rifapentine
• Medline Plus: a602026

理论计算性质

• Acid pKa: 7.0085845
• 质子受体: 14
• 质子供体: 6
• LogD (pH = 5.5): 2.4104726
• LogD (pH = 7.4): 3.6600382
• Log P: 3.5568845
• 摩尔折射率: 241.996 cm^3
• 极化性: 93.10482 Å^3
• 极化表面积: 220.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

药理学性质

• 生物利用度: increases when administered with food