(3S,4S)-1-[(3,5-dichloro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 637689
• 分子式: C17H25Cl2N3O
• 平均质量: 358.3059
• 单一同位素质量: 357.1374678
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1cc(c(c(c1)Cl)C)Cl)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C17H25Cl2N3O/c1-12-14(18)7-13(8-15(12)19)9-21-10-16(17(23)11-21)22-5-3-20(2)4-6-22/h7-8,16-17,23H,3-6,9-11H2,1-2H3/t16-,17-/m0/s1
• InChIKey: QNZMPKJUFQPQFL-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3,5-dichloro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3,5-dichloro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(3,5-dichloro-4-methylbenzyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.1848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9342887
• LogD (pH = 7.4): 1.7747114
• Log P: 2.7598245
• 摩尔折射率: 96.9844 cm^3
• 极化性: 37.983673 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.86
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3