N-(oxan-4-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 325312
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)CC(C(=O)NC2CCOCC2)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NC1CCOCC1
• InChI: InChI=1S/C16H21N3O3/c20-15-9-13(16(21)18-14-3-7-22-8-4-14)11-19(15)10-12-1-5-17-6-2-12/h1-2,5-6,13-14H,3-4,7-11H2,(H,18,21)
• InChIKey: LGTBNVCJBPMBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(oxan-4-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(4-pyridinylmethyl)-N-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.204341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2021649
• LogD (pH = 7.4): -1.0941806
• Log P: -1.092561
• 摩尔折射率: 80.8906 cm^3
• 极化性: 31.367538 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.45
• LOG S: -0.18
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4