N-cyclooctyl-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 648676
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C1(=O)N(CCC1C(=O)NC1CCCCCCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NC1CCCCCCC1
• InChI: InChI=1S/C19H26N2O2/c22-18(20-15-9-5-2-1-3-6-10-15)17-13-14-21(19(17)23)16-11-7-4-8-12-16/h4,7-8,11-12,15,17H,1-3,5-6,9-10,13-14H2,(H,20,22)
• InChIKey: IQACXISRJWAFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-cyclooctyl-2-oxo-1-phenyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.118107
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1418455
• LogD (pH = 7.4): 3.1418445
• Log P: 3.1418455
• 摩尔折射率: 90.159 cm^3
• 极化性: 35.21409 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.08
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3