[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 733601
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)C2(c3ccccc3)CCCC2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C23H35N3O2/c1-24-11-13-25(14-12-24)15-19-16-26(17-20(19)18-27)22(28)23(9-5-6-10-23)21-7-3-2-4-8-21/h2-4,7-8,19-20,27H,5-6,9-18H2,1H3/t19-,20-/m1/s1
• InChIKey: CWMSCJRKQGLTBT-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(1-phenylcyclopentyl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2160523
• LogD (pH = 7.4): 0.5327789
• Log P: 1.6771811
• 摩尔折射率: 113.3774 cm^3
• 极化性: 44.33166 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.98
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5