[(3R,4S)-1-[(1-ethyl-1H-indol-4-yl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 779023
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1c2ccn(c2ccc1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1cccc2c1ccn2CC
• InChI: InChI=1S/C23H36N4O/c1-3-24-10-12-25(13-11-24)15-20-16-26(17-21(20)18-28)14-19-6-5-7-23-22(19)8-9-27(23)4-2/h5-9,20-21,28H,3-4,10-18H2,1-2H3/t20-,21-/m1/s1
• InChIKey: ROBJTRYZDBONCJ-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3568006
• LogD (pH = 7.4): -1.6366521
• Log P: 1.852062
• 摩尔折射率: 118.002 cm^3
• 极化性: 46.875717 Å^3
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.21
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 7