N-cyclohexyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(prop-2-yn-1-yl)propanamide

• ChemBase编号: 443621
• 分子式: C27H32N2O2
• 平均质量: 416.55518
• 单一同位素质量: 416.24637827
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)N(C2CCCCC2)CC#C)CCC1=O
• Canonical SMILES: C#CCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)C1CCCCC1
• InChI: InChI=1S/C27H32N2O2/c1-2-18-29(24-10-4-3-5-11-24)26(31)15-17-27(16-14-25(30)28-27)20-21-12-13-22-8-6-7-9-23(22)19-21/h1,6-9,12-13,19,24H,3-5,10-11,14-18,20H2,(H,28,30)
• InChIKey: BWVASXRKBRVNNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(prop-2-yn-1-yl)propanamide
• IUPAC传统名: N-cyclohexyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(prop-2-yn-1-yl)propanamide
• 别名: N-cyclohexyl-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-2-propyn-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.57826
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.077957
• LogD (pH = 7.4): 4.077958
• Log P: 4.077958
• 摩尔折射率: 123.3845 cm^3
• 极化性: 49.033005 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.8
• LOG S: -4.0
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8