2-[(4-chlorophenyl)methyl]-N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 366963
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: C(=O)(c1c(Cc2ccc(Cl)cc2)cccc1)NC[C@@H]1[C@H](CNC1)CO
• Canonical SMILES: OC[C@H]1CNC[C@@H]1CNC(=O)c1ccccc1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H23ClN2O2/c21-18-7-5-14(6-8-18)9-15-3-1-2-4-19(15)20(25)23-12-16-10-22-11-17(16)13-24/h1-8,16-17,22,24H,9-13H2,(H,23,25)/t16-,17-/m1/s1
• InChIKey: IGDYAXBEVWDCTO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 2-(4-chlorobenzyl)-N-{[(3R*,4R*)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.963541
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8233217
• LogD (pH = 7.4): -0.58355147
• Log P: 2.4145987
• 摩尔折射率: 101.1512 cm^3
• 极化性: 38.842865 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.56
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6