1'-[2-(pyridin-3-yl)acetyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 672571
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)Cc1cnccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)Cc1cccnc1
• InChI: InChI=1S/C19H19N3O2/c23-17(12-14-4-3-9-20-13-14)22-10-7-19(8-11-22)15-5-1-2-6-16(15)21-18(19)24/h1-6,9,13H,7-8,10-12H2,(H,21,24)
• InChIKey: DGZIBGSUFJRYII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1766822
• LogD (pH = 7.4): 1.2565688
• Log P: 1.2577162
• 摩尔折射率: 92.0215 cm^3
• 极化性: 34.697178 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.59
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2