2-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 323637
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H30ClN3O2/c1-22-7-2-8-23(10-9-22)12-17-13-24(14-18(17)15-25)20(26)11-16-3-5-19(21)6-4-16/h3-6,17-18,25H,2,7-15H2,1H3/t17-,18-/m1/s1
• InChIKey: BGMMZSMSJGJMBM-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(4-chlorophenyl)acetyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.822046
• LogD (pH = 7.4): -1.2817589
• Log P: 0.8167735
• 摩尔折射率: 106.5723 cm^3
• 极化性: 41.39522 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: 1.12
• LOG S: -2.93
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5