N-(oxan-4-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 658448
• 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)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NC1CCOCC1
• InChI: InChI=1S/C16H21N3O3/c20-15-9-12(16(21)18-13-4-7-22-8-5-13)10-19(15)11-14-3-1-2-6-17-14/h1-3,6,12-13H,4-5,7-11H2,(H,18,21)
• InChIKey: VCZXYKAMYYXVCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.213608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0287756
• LogD (pH = 7.4): -1.0113167
• Log P: -1.0110891
• 摩尔折射率: 80.3684 cm^3
• 极化性: 31.368612 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