(3R,5R)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 851164
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)N(CCc2ncon2)C)CNC1)N1CCCC1
• Canonical SMILES: O=C(N(CCc1nocn1)C)[C@H]1CNC[C@@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H25N5O3/c1-20(7-4-14-18-11-24-19-14)15(22)12-8-13(10-17-9-12)16(23)21-5-2-3-6-21/h11-13,17H,2-10H2,1H3/t12-,13-/m1/s1
• InChIKey: KAAYITLIUKCAQP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8141694
• LogD (pH = 7.4): -2.265714
• Log P: -0.704874
• 摩尔折射率: 89.2182 cm^3
• 极化性: 33.78423 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.01
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5