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

• ChemBase编号: 576654
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1c(C)c2c(n1C)cccc2
• InChI: InChI=1S/C22H32N4O2/c1-16-19-6-4-5-7-20(19)24(3)21(16)22(28)26-13-17(18(14-26)15-27)12-25-10-8-23(2)9-11-25/h4-7,17-18,27H,8-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: AZRGMVSIVMSAEA-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9867339
• LogD (pH = 7.4): -0.24312977
• Log P: 0.9284643
• 摩尔折射率: 113.7526 cm^3
• 极化性: 44.377094 Å^3
• 极化表面积: 51.95 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: 1
• Log P: -0.86
• LOG S: -2.58
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 4