2-oxo-6-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 540701
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC2(C(=O)Nc3c2cccc3)CC1)C(=O)N
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1ccc(c(=O)[nH]1)C(=O)N)cccc2
• InChI: InChI=1S/C19H20N4O3/c20-16(24)13-6-5-12(21-17(13)25)11-23-9-7-19(8-10-23)14-3-1-2-4-15(14)22-18(19)26/h1-6H,7-11H2,(H2,20,24)(H,21,25)(H,22,26)
• InChIKey: FQWZURZRTMWZOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-oxo-6-{2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-ylmethyl}-1H-pyridine-3-carboxamide
• 别名: 2-oxo-6-[(2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.172129
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3380518
• LogD (pH = 7.4): -0.6221952
• Log P: -0.11494335
• 摩尔折射率: 100.2286 cm^3
• 极化性: 36.75403 Å^3
• 极化表面积: 104.53 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: 4
• 质子供体: 3
• Log P: -0.68
• LOG S: -2.5
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 3