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

• ChemBase编号: 479387
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: Oc1cccnc1C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H17N3O3/c22-14-6-3-9-19-15(14)16(23)21-10-7-18(8-11-21)12-4-1-2-5-13(12)20-17(18)24/h1-6,9,22H,7-8,10-11H2,(H,20,24)
• InChIKey: WEUAIMUVXDVTFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5233245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0057828
• LogD (pH = 7.4): 1.7733039
• Log P: 2.0098357
• 摩尔折射率: 89.579 cm^3
• 极化性: 33.278023 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: 1.84
• LOG S: -3.13
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 1