(3S,4S)-3-hydroxy-N-(2-phenoxyphenyl)-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 686525
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)Nc2c(Oc3ccccc3)cccc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-19-15-24(14-18(19)23-12-6-7-13-23)21(26)22-17-10-4-5-11-20(17)27-16-8-2-1-3-9-16/h1-5,8-11,18-19,25H,6-7,12-15H2,(H,22,26)/t18-,19-/m0/s1
• InChIKey: MBJYPBUYMWJVJJ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N-(2-phenoxyphenyl)-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-N-(2-phenoxyphenyl)-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3'S*,4'S*)-4'-hydroxy-N-(2-phenoxyphenyl)-1,3'-bipyrrolidine-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 11.745837
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30124742
• LogD (pH = 7.4): 1.4615049
• Log P: 2.507399
• 摩尔折射率: 104.8557 cm^3
• 极化性: 40.25041 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.8
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4