[(3R,4R)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 788119
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C23H36N4O/c1-4-25-7-9-26(10-8-25)12-19-13-27(14-20(19)16-28)15-23-18(3)21-11-17(2)5-6-22(21)24-23/h5-6,11,19-20,24,28H,4,7-10,12-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: FFMOGGZDUVJHSW-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(3,5-dimethyl-1H-indol-2-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.406885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.86467
• LogD (pH = 7.4): -0.77396756
• Log P: 2.218422
• 摩尔折射率: 118.3166 cm^3
• 极化性: 46.798214 Å^3
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.21
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 6