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

• ChemBase编号: 500042
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1C(c2c(C)cccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C22H24N2O2/c1-15-7-4-5-8-18(15)19-9-6-12-24(19)22(25)21-13-16-10-11-17(26-3)14-20(16)23(21)2/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3
• InChIKey: CXQGSTCPBPAMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC传统名: 6-methoxy-1-methyl-2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]indole
• 别名: 6-methoxy-1-methyl-2-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• 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: 40.66912 Å^3
• 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

Provided by Chembridge

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