3-[2-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-oxoethyl]-6-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 416382
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)CC2C(=O)Nc3c2ccc(c3)OC)CC1)C1CCC1
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C2CC(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C26H29N5O3/c1-34-18-7-8-19-20(26(33)29-22(19)14-18)15-23(32)30-12-9-17(10-13-30)31-24(16-4-2-5-16)28-21-6-3-11-27-25(21)31/h3,6-8,11,14,16-17,20H,2,4-5,9-10,12-13,15H2,1H3,(H,29,33)
• InChIKey: QSTONUAHHZYJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-oxoethyl]-6-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-[2-(4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-oxoethyl]-6-methoxy-1,3-dihydroindol-2-one
• 别名: 3-{2-[4-(2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl)-1-piperidinyl]-2-oxoethyl}-6-methoxy-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.6156025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.038412
• LogD (pH = 7.4): 2.039126
• Log P: 2.0391376
• 摩尔折射率: 128.0694 cm^3
• 极化性: 49.283485 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.96
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4