2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 553524
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(=O)CCC1)CCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCN1CCCC1=O
• InChI: InChI=1S/C17H22N2O2/c20-16(18-9-11-19-10-3-6-17(19)21)12-14-8-7-13-4-1-2-5-15(13)14/h1-2,4-5,14H,3,6-12H2,(H,18,20)
• InChIKey: TZEPJJPLBRFTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.864434
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2815526
• LogD (pH = 7.4): 1.2815527
• Log P: 1.2815527
• 摩尔折射率: 81.6587 cm^3
• 极化性: 31.46484 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.43
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5