1'-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase编号: 682299
• 分子式: C19H23N3S
• 平均质量: 325.47102
• 单一同位素质量: 325.16126875
• SMILES: c1(ncc(CN2CCC3(c4c(CC3)cccc4)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C19H23N3S/c1-23-18-20-12-15(13-21-18)14-22-10-8-19(9-11-22)7-6-16-4-2-3-5-17(16)19/h2-5,12-13H,6-11,14H2,1H3
• InChIKey: WMSBDIZHYWTNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]
• 别名: 1'-{[2-(methylthio)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.129275
• LogD (pH = 7.4): 2.894513
• Log P: 3.9190671
• 摩尔折射率: 98.4696 cm^3
• 极化性: 37.711746 Å^3
• 极化表面积: 29.02 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: 0
• Log P: 3.31
• LOG S: -3.39
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3