N-[3-chloro-4-(ethylcarbamoyl)phenyl]-3-hydroxy-3-phenylpyrrolidine-1-carboxamide

• ChemBase编号: 669161
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: C(=O)(N1CC(CC1)(c1ccccc1)O)Nc1cc(c(C(=O)NCC)cc1)Cl
• Canonical SMILES: CCNC(=O)c1ccc(cc1Cl)NC(=O)N1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C20H22ClN3O3/c1-2-22-18(25)16-9-8-15(12-17(16)21)23-19(26)24-11-10-20(27,13-24)14-6-4-3-5-7-14/h3-9,12,27H,2,10-11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: KRZKVBBXGBYACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(ethylcarbamoyl)phenyl]-3-hydroxy-3-phenylpyrrolidine-1-carboxamide
• IUPAC传统名: N-[3-chloro-4-(ethylcarbamoyl)phenyl]-3-hydroxy-3-phenylpyrrolidine-1-carboxamide
• 别名: N-{3-chloro-4-[(ethylamino)carbonyl]phenyl}-3-hydroxy-3-phenylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.529093
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2662733
• LogD (pH = 7.4): 2.2662704
• Log P: 2.2662735
• 摩尔折射率: 106.2807 cm^3
• 极化性: 39.777428 Å^3
• 极化表面积: 81.67 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: 1.82
• LOG S: -3.58
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4