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

• ChemBase编号: 524176
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c(nccc1)O)CCC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCCN(C2)C(=O)c1cccnc1O
• InChI: InChI=1S/C19H19N3O3/c1-21-15-8-3-2-7-14(15)19(18(21)25)9-5-11-22(12-19)17(24)13-6-4-10-20-16(13)23/h2-4,6-8,10H,5,9,11-12H2,1H3,(H,20,23)
• InChIKey: BAYUKDIIRHMZDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-hydroxypyridine-3-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(2-hydroxypyridine-3-carbonyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(2-hydroxypyridin-3-yl)carbonyl]-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.016945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.238385
• LogD (pH = 7.4): 2.2373831
• Log P: 2.2384167
• 摩尔折射率: 93.2264 cm^3
• 极化性: 35.110973 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.04
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 1