1'-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 538562
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1cnc(nc1)SCC)CC2
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H22N4OS/c1-2-25-18-20-11-14(12-21-18)13-23-9-7-19(8-10-23)15-5-3-4-6-16(15)22-17(19)24/h3-6,11-12H,2,7-10,13H2,1H3,(H,22,24)
• InChIKey: LPXZZUKFDDEWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-{[2-(ethylthio)pyrimidin-5-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7435125
• LogD (pH = 7.4): 2.3972063
• Log P: 2.7751503
• 摩尔折射率: 103.9649 cm^3
• 极化性: 39.041252 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.71
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4