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

• ChemBase编号: 666664
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H23N3O/c1-2-15-7-8-16(21-13-15)14-23-11-9-20(10-12-23)17-5-3-4-6-18(17)22-19(20)24/h3-8,13H,2,9-12,14H2,1H3,(H,22,24)
• InChIKey: WEDRJDRHVAWNNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8489701
• LogD (pH = 7.4): 2.5310357
• Log P: 2.960417
• 摩尔折射率: 96.761 cm^3
• 极化性: 36.78863 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.31
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3