6-methyl-2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}pyridine-3-carboxamide

• ChemBase编号: 599509
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(c1c(C(=O)N)ccc(n1)C)CCC2
• Canonical SMILES: Cc1ccc(c(n1)N1CCCC2(C1)C(=O)N(c1c2cccc1)C)C(=O)N
• InChI: InChI=1S/C20H22N4O2/c1-13-8-9-14(17(21)25)18(22-13)24-11-5-10-20(12-24)15-6-3-4-7-16(15)23(2)19(20)26/h3-4,6-9H,5,10-12H2,1-2H3,(H2,21,25)
• InChIKey: QJMHLJMYXPYVIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.051169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1447791
• LogD (pH = 7.4): 1.6704254
• Log P: 1.6840438
• 摩尔折射率: 100.4722 cm^3
• 极化性: 37.39406 Å^3
• 极化表面积: 79.53 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: 1
• Log P: 1.99
• LOG S: -3.46
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2