1-{9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 475274
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: c1(c(nn(c1)C)C)CN1CCC2(C(CN(C(=O)CSC)CC2)CO)CC1
• Canonical SMILES: CSCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C19H32N4O2S/c1-15-16(10-21(2)20-15)11-22-7-4-19(5-8-22)6-9-23(12-17(19)13-24)18(25)14-26-3/h10,17,24H,4-9,11-14H2,1-3H3
• InChIKey: UEIGVZUCXMLHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{9-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(methylsulfanyl)ethanone
• 别名: {9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(methylthio)acetyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.412908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9084437
• LogD (pH = 7.4): -1.156175
• Log P: -0.03527124
• 摩尔折射率: 118.8391 cm^3
• 极化性: 41.404617 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5