(3S,4S)-N-(4-chloro-2-fluorophenyl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 448102
• 分子式: C13H16ClFN2O3
• 平均质量: 302.7291432
• 单一同位素质量: 302.08334828
• SMILES: N1(C(=O)Nc2c(cc(cc2)Cl)F)C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C13H16ClFN2O3/c14-10-1-2-12(11(15)3-10)16-13(20)17-4-8(6-18)9(5-17)7-19/h1-3,8-9,18-19H,4-7H2,(H,16,20)/t8-,9-/m0/s1
• InChIKey: PJZLYTGQLUGRPU-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(4-chloro-2-fluorophenyl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(4-chloro-2-fluorophenyl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(4-chloro-2-fluorophenyl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.417669
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.41700822
• LogD (pH = 7.4): 0.41696912
• Log P: 0.41700873
• 摩尔折射率: 74.5563 cm^3
• 极化性: 27.770792 Å^3
• 极化表面积: 72.8 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: 3
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3