3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 766009
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)c2c([nH]c1C)CCCC2=O
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C21H24N2O3/c1-13-19(20-16(22-13)8-4-10-18(20)24)21(25)23-11-5-9-17(23)14-6-3-7-15(12-14)26-2/h3,6-7,12,17,22H,4-5,8-11H2,1-2H3
• InChIKey: QGZQPTVSHOMKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.887724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6550224
• LogD (pH = 7.4): 2.6550102
• Log P: 2.6550226
• 摩尔折射率: 101.4255 cm^3
• 极化性: 38.077732 Å^3
• 极化表面积: 62.4 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.79
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3