[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 844520
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: [C@@H]1([C@H](CN(C1)CCc1ccccc1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C19H31N3O/c1-20-9-11-21(12-10-20)13-18-14-22(15-19(18)16-23)8-7-17-5-3-2-4-6-17/h2-6,18-19,23H,7-16H2,1H3/t18-,19-/m1/s1
• InChIKey: QVYSBVPLXNSUOT-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.8643336
• LogD (pH = 7.4): -2.0625448
• Log P: 1.1046692
• 摩尔折射率: 97.2766 cm^3
• 极化性: 37.95944 Å^3
• 极化表面积: 29.95 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: 1
• Log P: 0.56
• LOG S: -0.98
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6