(3S,4S)-3-hydroxy-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 839763
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)Nc2cc(N3C(=O)CCC3)ccc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)Nc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C19H26N4O3/c24-17-13-22(12-16(17)21-8-1-2-9-21)19(26)20-14-5-3-6-15(11-14)23-10-4-7-18(23)25/h3,5-6,11,16-17,24H,1-2,4,7-10,12-13H2,(H,20,26)/t16-,17-/m0/s1
• InChIKey: HHDPFCLOYWBAHP-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.070465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4953024
• LogD (pH = 7.4): -0.7359209
• Log P: 0.33589137
• 摩尔折射率: 99.4891 cm^3
• 极化性: 37.77753 Å^3
• 极化表面积: 76.12 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: -0.21
• LOG S: -2.94
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 3