N-(2,3-dihydro-1H-inden-2-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 421993
• 分子式: C27H28N2O2
• 平均质量: 412.52342
• 单一同位素质量: 412.21507815
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NC2Cc3c(C2)cccc3)CCC1=O
• Canonical SMILES: O=C(NC1Cc2c(C1)cccc2)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H28N2O2/c30-25(28-24-16-22-7-3-4-8-23(22)17-24)11-13-27(14-12-26(31)29-27)18-19-9-10-20-5-1-2-6-21(20)15-19/h1-10,15,24H,11-14,16-18H2,(H,28,30)(H,29,31)
• InChIKey: KRDJQBNNCMNFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.438948
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.939718
• LogD (pH = 7.4): 3.939718
• Log P: 3.9397182
• 摩尔折射率: 122.2408 cm^3
• 极化性: 48.687477 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.81
• LOG S: -4.72
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6