5-methoxy-1-methyl-2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase编号: 718934
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(C(=O)N2C(c3c(C)cccc3)CCC2)n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C22H24N2O2/c1-15-7-4-5-8-18(15)20-9-6-12-24(20)22(25)21-14-16-13-17(26-3)10-11-19(16)23(21)2/h4-5,7-8,10-11,13-14,20H,6,9,12H2,1-3H3
• InChIKey: RARWLLJSBBGFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-methoxy-1-methyl-2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]indole
• 别名: 5-methoxy-1-methyl-2-{[2-(2-methylphenyl)-1-pyrrolidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.059465
• LogD (pH = 7.4): 4.0594654
• Log P: 4.0594654
• 摩尔折射率: 104.1187 cm^3
• 极化性: 40.669533 Å^3

Provided by Chembridge

• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.11