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

• ChemBase编号: 748935
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c2c([nH]c1C)CCCC2=O
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C22H24N4O2/c1-12-8-9-14-16(11-12)25-21(24-14)17-6-4-10-26(17)22(28)19-13(2)23-15-5-3-7-18(27)20(15)19/h8-9,11,17,23H,3-7,10H2,1-2H3,(H,24,25)
• InChIKey: FQGQLJADEJRYTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.419845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6755064
• LogD (pH = 7.4): 2.8351805
• Log P: 2.837729
• 摩尔折射率: 108.3161 cm^3
• 极化性: 41.63604 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.82
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2