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

• ChemBase编号: 530067
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(c1nc(ncc1)SC)CCC2
• Canonical SMILES: CSc1nccc(n1)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C18H20N4OS/c1-21-14-7-4-3-6-13(14)18(16(21)23)9-5-11-22(12-18)15-8-10-19-17(20-15)24-2/h3-4,6-8,10H,5,9,11-12H2,1-2H3
• InChIKey: WDZMYCWNIDJNAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9976208
• LogD (pH = 7.4): 3.297451
• Log P: 3.3031986
• 摩尔折射率: 98.3284 cm^3
• 极化性: 36.81102 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 3.07
• LOG S: -4.3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2