2-(dimethylamino)-N-(5-oxo-1-propylpyrrolidin-3-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 777128
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(C(=O)NC2CC(=O)N(C2)CCC)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)C1(Cc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-9-22-13-16(10-17(22)23)20-18(24)19(21(2)3)11-14-7-5-6-8-15(14)12-19/h5-8,16H,4,9-13H2,1-3H3,(H,20,24)
• InChIKey: MRLSOXSZBSEFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(5-oxo-1-propylpyrrolidin-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-(5-oxo-1-propyl-3-pyrrolidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.384122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7054207
• LogD (pH = 7.4): 1.0198404
• Log P: 1.5488013
• 摩尔折射率: 94.5522 cm^3
• 极化性: 36.74971 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.73
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5