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

• ChemBase编号: 773357
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1c(onc1CCNC(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)C1CCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H29N5O3/c25-17(21-7-6-16-22-18(27-23-16)13-4-3-5-13)14-10-15(12-20-11-14)19(26)24-8-1-2-9-24/h13-15,20H,1-12H2,(H,21,25)/t14-,15+/m1/s1
• InChIKey: UZMDJYTXJPRQKC-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.220686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6766093
• LogD (pH = 7.4): -1.1283296
• Log P: 0.4328418
• 摩尔折射率: 100.7624 cm^3
• 极化性: 38.485428 Å^3
• 极化表面积: 100.36 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: 2
• Log P: -0.23
• LOG S: -3.05
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6