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

• ChemBase编号: 608736
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(c1nc(ncc1)SC)CC2
• Canonical SMILES: CSc1nccc(n1)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H18N4OS/c1-23-16-18-9-6-14(20-16)21-10-7-17(8-11-21)12-4-2-3-5-13(12)19-15(17)22/h2-6,9H,7-8,10-11H2,1H3,(H,19,22)
• InChIKey: INOMQCKRWGRERH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9719505
• LogD (pH = 7.4): 3.277322
• Log P: 3.283225
• 摩尔折射率: 95.3665 cm^3
• 极化性: 34.97163 Å^3
• 极化表面积: 58.12 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: 2.92
• LOG S: -4.07
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2