1-{9-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 529673
• 分子式: C18H31N5O2S
• 平均质量: 381.53604
• 单一同位素质量: 381.21984626
• SMILES: c1(ncnn1CC)CN1CCC2(C(CN(C(=O)CSC)CC2)CO)CC1
• Canonical SMILES: CSCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1ncnn1CC
• InChI: InChI=1S/C18H31N5O2S/c1-3-23-16(19-14-20-23)11-21-7-4-18(5-8-21)6-9-22(10-15(18)12-24)17(25)13-26-2/h14-15,24H,3-13H2,1-2H3
• InChIKey: DNAMZWDSDLOUBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-(methylsulfanyl)ethanone
• 别名: {9-[(1-ethyl-1H-1,2,4-triazol-5-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5681546
• LogD (pH = 7.4): -0.8740372
• Log P: -0.42318663
• 摩尔折射率: 117.4973 cm^3
• 极化性: 40.619324 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.31
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6