(3S,4S)-N-(3-cyclopentaneamidophenyl)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide

• ChemBase编号: 740037
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)Nc2cc(NC(=O)C3CCCC3)ccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)Nc1cccc(c1)NC(=O)C1CCCC1)C
• InChI: InChI=1S/C20H29N3O4/c1-13(2)27-18-12-23(11-17(18)24)20(26)22-16-9-5-8-15(10-16)21-19(25)14-6-3-4-7-14/h5,8-10,13-14,17-18,24H,3-4,6-7,11-12H2,1-2H3,(H,21,25)(H,22,26)/t17-,18-/m0/s1
• InChIKey: GKQYCPVQGAWPPW-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(3-cyclopentaneamidophenyl)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(3-cyclopentaneamidophenyl)-3-hydroxy-4-isopropoxypyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-{3-[(cyclopentylcarbonyl)amino]phenyl}-3-hydroxy-4-isopropoxypyrrolidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2157214
• LogD (pH = 7.4): 2.2157202
• Log P: 2.2157214
• 摩尔折射率: 104.7299 cm^3
• 极化性: 39.521187 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.9485855

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.98
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5