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

• ChemBase编号: 398861
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: c1(nc(on1)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)c1ncccn1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H23N7O3/c26-17(12-8-13(10-19-9-12)18(27)25-6-1-2-7-25)22-11-14-23-16(24-28-14)15-20-4-3-5-21-15/h3-5,12-13,19H,1-2,6-11H2,(H,22,26)/t12-,13+/m1/s1
• InChIKey: NQPVFYQVHOQFGW-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.632923
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3866239
• LogD (pH = 7.4): -1.83834
• Log P: -0.2771805
• 摩尔折射率: 121.7887 cm^3
• 极化性: 37.970013 Å^3
• 极化表面积: 126.14 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: 8
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.45
• 极化表面积: 126.14 Å^2
• 可自由旋转的化学键: 5