N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 357773
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NCCC2=CCCCC2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C26H32N2O2/c29-24(27-17-14-20-6-2-1-3-7-20)12-15-26(16-13-25(30)28-26)19-21-10-11-22-8-4-5-9-23(22)18-21/h4-6,8-11,18H,1-3,7,12-17,19H2,(H,27,29)(H,28,30)
• InChIKey: HGWCXAQGPQLMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.475003
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9022467
• LogD (pH = 7.4): 3.902247
• Log P: 3.902247
• 摩尔折射率: 121.1664 cm^3
• 极化性: 48.056316 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 4.52
• LOG S: -4.61
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8