(3S,4S)-N-(3,5-dichlorophenyl)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 402645
• 分子式: C16H21Cl2N3O2
• 平均质量: 358.26284
• 单一同位素质量: 357.10108229
• SMILES: N1(C(=O)Nc2cc(cc(c2)Cl)Cl)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Clc1cc(cc(c1)Cl)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C16H21Cl2N3O2/c17-11-6-12(18)8-13(7-11)19-16(23)21-9-14(15(22)10-21)20-4-2-1-3-5-20/h6-8,14-15,22H,1-5,9-10H2,(H,19,23)/t14-,15-/m0/s1
• InChIKey: WMWLQNGEQFYSGZ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(3,5-dichlorophenyl)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(3,5-dichlorophenyl)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(3,5-dichlorophenyl)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.771403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.056182653
• LogD (pH = 7.4): 1.715679
• Log P: 2.65977
• 摩尔折射率: 92.8255 cm^3
• 极化性: 35.56814 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2