[(3R,4R)-1-(4-chloro-1H-indole-2-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 511223
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)cc2c([nH]1)cccc2Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C20H27ClN4O2/c1-23-5-7-24(8-6-23)10-14-11-25(12-15(14)13-26)20(27)19-9-16-17(21)3-2-4-18(16)22-19/h2-4,9,14-15,22,26H,5-8,10-13H2,1H3/t14-,15-/m1/s1
• InChIKey: HUDRRGPMYAGUOZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-chloro-1H-indole-2-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-chloro-1H-indole-2-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(4-chloro-1H-indol-2-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 11.99739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1090374
• LogD (pH = 7.4): -0.36281198
• Log P: 0.79541147
• 摩尔折射率: 108.6195 cm^3
• 极化性: 42.716118 Å^3
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.4
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 4