N-methyl-5-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 585988
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(noc1C(C)C)CN(C(=O)C1CN(C(=O)C1)Cc1cnccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C18H23N5O3/c1-12(2)17-20-15(21-26-17)11-22(3)18(25)14-7-16(24)23(10-14)9-13-5-4-6-19-8-13/h4-6,8,12,14H,7,9-11H2,1-3H3
• InChIKey: PEHROTWNFUJFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5908865
• LogD (pH = 7.4): 0.662708
• Log P: 0.6637249
• 摩尔折射率: 95.6933 cm^3
• 极化性: 36.059788 Å^3
• 极化表面积: 92.43 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: 0
• Log P: -0.74
• LOG S: -1.18
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6