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

• ChemBase编号: 563848
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(noc1C)CCN(C(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C)C)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H27N5O3/c1-12-19-15(20-25-12)5-8-21(2)16(23)13-9-14(11-18-10-13)17(24)22-6-3-4-7-22/h13-14,18H,3-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: VNCAXZWIIKCDFJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-methyl-N-[2-(5-methyl-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): -3.576303
• LogD (pH = 7.4): -2.0278475
• Log P: -0.46700767
• 摩尔折射率: 93.6589 cm^3
• 极化性: 35.53887 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: -0.85
• LOG S: -2.33
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5