1-cyclopentyl-5-oxo-N-[3-(pyridin-2-yl)propyl]pyrrolidine-3-carboxamide

• ChemBase编号: 500358
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1ncccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCCc1ccccn1
• InChI: InChI=1S/C18H25N3O2/c22-17-12-14(13-21(17)16-8-1-2-9-16)18(23)20-11-5-7-15-6-3-4-10-19-15/h3-4,6,10,14,16H,1-2,5,7-9,11-13H2,(H,20,23)
• InChIKey: GIZLEVPHPLQZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-[3-(pyridin-2-yl)propyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-[3-(pyridin-2-yl)propyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-[3-(2-pyridinyl)propyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.86072177
• LogD (pH = 7.4): 0.9074682
• Log P: 0.9081006
• 摩尔折射率: 87.7605 cm^3
• 极化性: 34.331493 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.570886
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 0.8
• LOG S: -0.88
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1