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

• ChemBase编号: 429848
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(onc1CNC(=O)C1CN(C(=O)C1)Cc1ncccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H23N5O3/c25-17-9-14(11-24(17)12-15-7-3-4-8-20-15)18(26)21-10-16-22-19(27-23-16)13-5-1-2-6-13/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,21,26)
• InChIKey: SXJOCJAIJSJDDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.571663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9395032
• LogD (pH = 7.4): 0.9570611
• Log P: 0.9572926
• 摩尔折射率: 97.6742 cm^3
• 极化性: 37.176716 Å^3
• 极化表面积: 101.22 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: -0.43
• LOG S: -1.54
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6