N-methyl-2-[methyl(2-phenylethyl)amino]-N-(1-methylpyrrolidin-3-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 432481
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C1(C(=O)N(C2CN(CC2)C)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C25H33N3O/c1-26-15-14-23(19-26)28(3)24(29)25(17-21-11-7-8-12-22(21)18-25)27(2)16-13-20-9-5-4-6-10-20/h4-12,23H,13-19H2,1-3H3
• InChIKey: HOBXOGMQMVFUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(2-phenylethyl)amino]-N-(1-methylpyrrolidin-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-methyl-2-[methyl(2-phenylethyl)amino]-N-(1-methylpyrrolidin-3-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-methyl-2-[methyl(2-phenylethyl)amino]-N-(1-methyl-3-pyrrolidinyl)-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5246567
• LogD (pH = 7.4): 1.9344639
• 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: 3.67
• LOG S: -5.19
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6