1'-(5-hydroxypyridine-2-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 638191
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1ncc(cc1)O)CC2
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C19H19N3O3/c1-21-16-5-3-2-4-14(16)19(18(21)25)8-10-22(11-9-19)17(24)15-7-6-13(23)12-20-15/h2-7,12,23H,8-11H2,1H3
• InChIKey: NZMYLAMTVVUQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-hydroxypyridine-2-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(5-hydroxypyridine-2-carbonyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(5-hydroxypyridin-2-yl)carbonyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 7.8234086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2218715
• LogD (pH = 7.4): 1.0881371
• Log P: 1.2239019
• 摩尔折射率: 92.6949 cm^3
• 极化性: 35.11113 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: 1.58
• LOG S: -3.01
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 1