N,N-dimethyl-1-{2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 552058
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C1(C(=O)N2CC(CC2)N(C)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C25H33N3O/c1-26(2)23-14-16-28(19-23)24(29)25(17-21-11-7-8-12-22(21)18-25)27(3)15-13-20-9-5-4-6-10-20/h4-12,23H,13-19H2,1-3H3
• InChIKey: VHSPHHBISFMVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carbonyl}pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-({2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}carbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3017588
• LogD (pH = 7.4): 1.1271852
• Log P: 3.6294801
• 摩尔折射率: 120.0288 cm^3
• 极化性: 46.629868 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -1.91
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5