2-(2,5-dihydro-1H-pyrrole-1-carbonyl)-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 788633
• 分子式: C23H26N2O
• 平均质量: 346.46534
• 单一同位素质量: 346.20451346
• SMILES: C1(C(=O)N2CC=CC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)N1CC=CC1)CCc1ccccc1
• InChI: InChI=1S/C23H26N2O/c1-24(16-13-19-9-3-2-4-10-19)23(22(26)25-14-7-8-15-25)17-20-11-5-6-12-21(20)18-23/h2-12H,13-18H2,1H3
• InChIKey: SMKFPIVXSOSAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dihydro-1H-pyrrole-1-carbonyl)-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: 2-(2,5-dihydropyrrole-1-carbonyl)-N-methyl-N-(2-phenylethyl)-1,3-dihydroinden-2-amine
• 别名: 2-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-N-methyl-N-(2-phenylethyl)-2-indanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1841274
• LogD (pH = 7.4): 2.943022
• Log P: 4.0183244
• 摩尔折射率: 107.7927 cm^3
• 极化性: 41.181465 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 4.27
• LOG S: -5.37
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5