N-cyclohexyl-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(prop-2-yn-1-yl)propanamide

• ChemBase编号: 326050
• 分子式: C28H34N2O3
• 平均质量: 446.58116
• 单一同位素质量: 446.25694296
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)N(C2CCCCC2)CC#C)CCC1=O
• Canonical SMILES: C#CCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC)C1CCCCC1
• InChI: InChI=1S/C28H34N2O3/c1-3-19-30(22-9-5-4-6-10-22)27(32)16-18-28(17-15-26(31)29-28)20-21-13-14-25(33-2)24-12-8-7-11-23(21)24/h1,7-8,11-14,22H,4-6,9-10,15-20H2,2H3,(H,29,31)
• InChIKey: DMLVCMZIXOMZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(prop-2-yn-1-yl)propanamide
• IUPAC传统名: N-cyclohexyl-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(prop-2-yn-1-yl)propanamide
• 别名: N-cyclohexyl-3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-2-propyn-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.439317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.920286
• LogD (pH = 7.4): 3.9202867
• Log P: 3.9202867
• 摩尔折射率: 129.8477 cm^3
• 极化性: 51.533226 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.72
• LOG S: -3.53
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8