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

• ChemBase编号: 834153
• 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)c1ncccc1O)CCC2
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H17N3O3/c22-14-7-3-9-19-15(14)16(23)21-10-4-8-18(11-21)12-5-1-2-6-13(12)20-17(18)24/h1-3,5-7,9,22H,4,8,10-11H2,(H,20,24)
• InChIKey: OUNXVENPMXPTRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.522234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1616807
• LogD (pH = 7.4): 1.928762
• Log P: 2.1657434
• 摩尔折射率: 89.425 cm^3
• 极化性: 33.27785 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: 1.9
• LOG S: -3.18
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 1