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

• ChemBase编号: 821241
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1c(onc1CCN(C(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H29N5O3/c1-23(9-6-16-21-17(27-22-16)13-4-5-13)18(25)14-10-15(12-20-11-14)19(26)24-7-2-3-8-24/h13-15,20H,2-12H2,1H3/t14-,15+/m1/s1
• InChIKey: AXUDHOKFGDEOJM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-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): -2.861106
• LogD (pH = 7.4): -1.3126504
• Log P: 0.24818948
• 摩尔折射率: 101.0581 cm^3
• 极化性: 38.485428 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.5
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6