(3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-(3-phenylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 839944
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)Nc2cc(c3ccccc3)ccc2)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)Nc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-20-15-24(14-19(20)23-9-11-27-12-10-23)21(26)22-18-8-4-7-17(13-18)16-5-2-1-3-6-16/h1-8,13,19-20,25H,9-12,14-15H2,(H,22,26)/t19-,20-/m0/s1
• InChIKey: SNVJENQSBMRCGQ-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-(3-phenylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-(3-phenylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-biphenyl-3-yl-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.205017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3212595
• LogD (pH = 7.4): 2.0080802
• Log P: 2.0300393
• 摩尔折射率: 105.2846 cm^3
• 极化性: 41.56185 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.69
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3