1-methyl-1'-[2-(methylamino)pyridine-3-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 840077
• 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(C(=O)c1c(nccc1)NC)CCC2
• Canonical SMILES: CNc1ncccc1C(=O)N1CCCC2(C1)C(=O)N(c1c2cccc1)C
• InChI: InChI=1S/C20H22N4O2/c1-21-17-14(7-5-11-22-17)18(25)24-12-6-10-20(13-24)15-8-3-4-9-16(15)23(2)19(20)26/h3-5,7-9,11H,6,10,12-13H2,1-2H3,(H,21,22)
• InChIKey: UNKSJJDIWUXRGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[2-(methylamino)pyridine-3-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[2-(methylamino)pyridine-3-carbonyl]spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-{[2-(methylamino)pyridin-3-yl]carbonyl}spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.862082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7977762
• LogD (pH = 7.4): 2.0111542
• Log P: 2.01476
• 摩尔折射率: 101.4393 cm^3
• 极化性: 37.470043 Å^3
• 极化表面积: 65.54 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: 2.54
• LOG S: -3.92
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2