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

• ChemBase编号: 347252
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CC(C(=O)NC23CC4CC(C2)CC(C3)C4)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H27N3O2/c25-19-8-18(13-24(19)12-14-1-3-22-4-2-14)20(26)23-21-9-15-5-16(10-21)7-17(6-15)11-21/h1-4,15-18H,5-13H2,(H,23,26)
• InChIKey: YEGNGPNNCUMINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-1-adamantyl-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2777605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92805505
• LogD (pH = 7.4): 1.0360397
• Log P: 1.0376593
• 摩尔折射率: 98.0319 cm^3
• 极化性: 38.396675 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.56
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4