(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl acetate

• ChemBase编号: 129280
• 分子式: C51H64N4O13
• 平均质量: 941.07286
• 单一同位素质量: 940.44698813
• SMILES: CC(C)CN1CCN(CC1)c1cc(O)c2nc3c4c5C(=O)[C@@]6(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(c3oc2c1)c(=O)c4c(O)c(C)c5O6
• Canonical SMILES: CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C2=O)c2c4nc5c(O)cc(cc5oc4c(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)N1CCN(CC1)CC(C)C
• InChI: InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,57-60H,16-19,23H2,1-11H3,(H,53,63)/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1
• InChIKey: UEFHFKKWYKVLDC-XTZSAOEUSA-N

名称和登记号

名称

• IUPAC标准名: (7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.1^4,^7.0^5,^3^6.0^2^6,^3^5.0^2^8,^3^3]octatriaconta-1,3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl acetate
• IUPAC传统名: (7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.1^4,^7.0^5,^3^6.0^2^6,^3^5.0^2^8,^3^3]octatriaconta-1,3,5(36),9,19,21,25,28,30,32,34-undecaen-13-yl acetate
• 别名: Rifalazil

登记号

• CAS号: 129791-92-0
• PubChem SID: 162223574
• PubChem CID: 71308263
• Chemspider ID: 16736451
• 维基百科标题: Rifalazil

理论计算性质

• Acid pKa: 4.883738
• 质子受体: 15
• 质子供体: 5
• LogD (pH = 5.5): 4.5972486
• LogD (pH = 7.4): 3.7684674
• Log P: 4.578108
• 摩尔折射率: 260.8358 cm^3
• 极化性: 97.76881 Å^3
• 极化表面积: 226.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Very high water solubility around 2000 mg/mL at a pH of 2 and a low solubility of 0.5 mg/mL at a pH of 5

安全信息

• 安全公开号: R

药理学性质

• 半衰期: 8.7±2.7