4-[(2,3-dihydro-1H-inden-2-yl)amino]-1-(2,2-dimethylpropyl)pyrrolidin-2-one

• ChemBase编号: 780629
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)CC(C1)NC1Cc2c(C1)cccc2)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O/c1-18(2,3)12-20-11-16(10-17(20)21)19-15-8-13-6-4-5-7-14(13)9-15/h4-7,15-16,19H,8-12H2,1-3H3
• InChIKey: RADWWGUWHJUXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dihydro-1H-inden-2-yl)amino]-1-(2,2-dimethylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-ylamino)-1-(2,2-dimethylpropyl)pyrrolidin-2-one
• 别名: 4-(2,3-dihydro-1H-inden-2-ylamino)-1-(2,2-dimethylpropyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.26607123
• LogD (pH = 7.4): 1.1830096
• Log P: 2.7858632
• 摩尔折射率: 85.2839 cm^3
• 极化性: 33.559483 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -2.13
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4