N-(dicyclopropylmethyl)-2-(dimethylamino)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 865700
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: C1(C(=O)NC(C2CC2)C2CC2)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC(C1CC1)C1CC1)C
• InChI: InChI=1S/C19H26N2O/c1-21(2)19(11-15-5-3-4-6-16(15)12-19)18(22)20-17(13-7-8-13)14-9-10-14/h3-6,13-14,17H,7-12H2,1-2H3,(H,20,22)
• InChIKey: GSBVUGANUBPPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-2-(dimethylamino)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-2-(dimethylamino)-1,3-dihydroindene-2-carboxamide
• 别名: N-(dicyclopropylmethyl)-2-(dimethylamino)-2-indanecarboxamide

理论计算性质

JChem

• 极化性: 34.82528 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
• Acid pKa: 15.56045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.79249674
• LogD (pH = 7.4): 2.517765
• Log P: 3.0467448
• 摩尔折射率: 88.733 cm^3

Provided by Chembridge

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.71