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

• ChemBase编号: 446733
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1c(nccc1)O)CCC2
• Canonical SMILES: Oc1ncccc1C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H17N3O3/c22-15-12(5-3-9-19-15)16(23)21-10-4-8-18(11-21)13-6-1-2-7-14(13)20-17(18)24/h1-3,5-7,9H,4,8,10-11H2,(H,19,22)(H,20,24)
• InChIKey: BLBBBJIFSYGYAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.016645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3743188
• LogD (pH = 7.4): 2.3733163
• Log P: 2.3743505
• 摩尔折射率: 90.1105 cm^3
• 极化性: 33.27576 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 0.33
• LOG S: -3.15
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 1