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

• ChemBase编号: 792382
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)Nc2cc(C(=O)N3CCCCC3)ccc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)Nc1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H30N4O3/c26-19-15-25(14-18(19)23-9-4-5-10-23)21(28)22-17-8-6-7-16(13-17)20(27)24-11-2-1-3-12-24/h6-8,13,18-19,26H,1-5,9-12,14-15H2,(H,22,28)/t18-,19-/m0/s1
• InChIKey: IZDHECIBEAEJBI-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.009279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6693083
• LogD (pH = 7.4): 0.091087915
• Log P: 1.1554705
• 摩尔折射率: 109.6287 cm^3
• 极化性: 41.249382 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: -0.15
• LOG S: -3.2
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 3