1'-(4-methylpyridine-3-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 635361
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1c(ccnc1)C)CCC2
• Canonical SMILES: Cc1ccncc1C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H19N3O2/c1-13-7-9-20-11-14(13)17(23)22-10-4-8-19(12-22)15-5-2-3-6-16(15)21-18(19)24/h2-3,5-7,9,11H,4,8,10,12H2,1H3,(H,21,24)
• InChIKey: LISRXDQUZRUXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-methylpyridine-3-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(4-methylpyridine-3-carbonyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(4-methylpyridin-3-yl)carbonyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9004097
• LogD (pH = 7.4): 1.9462539
• Log P: 1.9468796
• 摩尔折射率: 92.8573 cm^3
• 极化性: 34.408012 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.76
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1