2-(2,3-dihydro-1H-inden-1-yl)-N-{[1-(dimethylamino)cyclopentyl]methyl}acetamide

• ChemBase编号: 607197
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCC1(N(C)C)CCCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCC1(CCCC1)N(C)C
• InChI: InChI=1S/C19H28N2O/c1-21(2)19(11-5-6-12-19)14-20-18(22)13-16-10-9-15-7-3-4-8-17(15)16/h3-4,7-8,16H,5-6,9-14H2,1-2H3,(H,20,22)
• InChIKey: DGEJAIRJSQVEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[1-(dimethylamino)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[1-(dimethylamino)cyclopentyl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[1-(dimethylamino)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.147774
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.25152543
• LogD (pH = 7.4): 1.1080381
• Log P: 3.1061258
• 摩尔折射率: 90.795 cm^3
• 极化性: 35.483444 Å^3
• 极化表面积: 32.34 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: 2.93
• LOG S: -3.89
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5