6-methyl-2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}pyridine-3-carboxamide

• ChemBase编号: 513336
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(c1c(C(=O)N)ccc(n1)C)CC2
• Canonical SMILES: Cc1ccc(c(n1)N1CCC2(CC1)C(=O)N(c1c2cccc1)C)C(=O)N
• InChI: InChI=1S/C20H22N4O2/c1-13-7-8-14(17(21)25)18(22-13)24-11-9-20(10-12-24)15-5-3-4-6-16(15)23(2)19(20)26/h3-8H,9-12H2,1-2H3,(H2,21,25)
• InChIKey: ANSPYCMAPPVAIF-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-3,4'-piperidine]-1'-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-{1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl}pyridine-3-carboxamide
• 别名: 6-methyl-2-(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.0539465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97989345
• LogD (pH = 7.4): 1.514113
• Log P: 1.5281363
• 摩尔折射率: 100.6262 cm^3
• 极化性: 37.394264 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: 1.95
• LOG S: -3.42
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2