1'-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 416210
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1)C
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C22H23N5O2/c1-26-18(24-17-7-4-12-23-20(17)26)8-9-19(28)27-13-10-22(11-14-27)15-5-2-3-6-16(15)25-21(22)29/h2-7,12H,8-11,13-14H2,1H3,(H,25,29)
• InChIKey: LTLJTMFFNKSSIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanoyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

Provided by Chembridge

• LOG S: -3.81
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.07

JChem

• 摩尔折射率: 109.8077 cm^3
• 极化性: 41.96481 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.236344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4450387
• LogD (pH = 7.4): 1.445288
• Log P: 1.4452916