1-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 514084
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(=O)C(CCSC)O)CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCC2(CC1)CNc1c2cccc1)O
• InChI: InChI=1S/C17H24N2O2S/c1-22-11-6-15(20)16(21)19-9-7-17(8-10-19)12-18-14-5-3-2-4-13(14)17/h2-5,15,18,20H,6-12H2,1H3
• InChIKey: PQHFVNZYBVGUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 1-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one
• 别名: 1-(1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-4-(methylthio)-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 13.144769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0919554
• LogD (pH = 7.4): 1.1017022
• Log P: 1.1018287
• 摩尔折射率: 92.512 cm^3
• 极化性: 35.153687 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4