N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 355684
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C1(c2c(CC1)cccc2)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCCCN1CCCC1=O
• InChI: InChI=1S/C17H22N2O2/c20-16-7-3-11-19(16)12-4-10-18-17(21)15-9-8-13-5-1-2-6-14(13)15/h1-2,5-6,15H,3-4,7-12H2,(H,18,21)
• InChIKey: WJECJQMINNJYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-[3-(2-oxopyrrolidin-1-yl)propyl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.737499
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1529108
• LogD (pH = 7.4): 1.1529108
• Log P: 1.1529108
• 摩尔折射率: 81.949 cm^3
• 极化性: 31.538803 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: 1.09
• LOG S: -2.22
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5