(3R,5S)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 530645
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2noc(c2)CC(C)C)CNC1)N1CCCC1
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)7-17-9-16(22-26-17)12-21-18(24)14-8-15(11-20-10-14)19(25)23-5-3-4-6-23/h9,13-15,20H,3-8,10-12H2,1-2H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: ZBIQFGOUJYEFDJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[(5-isobutylisoxazol-3-yl)methyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.919472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5331464
• LogD (pH = 7.4): -1.0570394
• Log P: 0.50189394
• 摩尔折射率: 99.2384 cm^3
• 极化性: 38.212868 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.28
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6