(3S,4S)-N-[3-(3-chlorophenyl)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 507650
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c20-17-5-1-3-13(7-17)14-4-2-6-18(8-14)21-19(25)22-9-15(11-23)16(10-22)12-24/h1-8,15-16,23-24H,9-12H2,(H,21,25)/t15-,16-/m0/s1
• InChIKey: RGHZISRPLJDXBX-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-[3-(3-chlorophenyl)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-[3-(3-chlorophenyl)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(3'-chlorobiphenyl-3-yl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2692
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9215322
• LogD (pH = 7.4): 1.9215316
• Log P: 1.9215322
• 摩尔折射率: 99.4761 cm^3
• 极化性: 38.864544 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.41
• LOG S: -3.04
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4