2-methyl-8-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[5.5]undecane

• ChemBase编号: 633275
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(C(=O)N2CC3(CN(CCC3)C)CCC2)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C18H25N5O2S/c1-22-8-2-6-18(11-22)7-3-9-23(12-18)16(24)15-5-4-14(25-15)10-26-17-19-13-20-21-17/h4-5,13H,2-3,6-12H2,1H3,(H,19,20,21)
• InChIKey: XYBLHSPLTQFALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-8-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-2,8-diazaspiro[5.5]undecane
• 别名: 2-methyl-8-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-2,8-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 9.118815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1469681
• LogD (pH = 7.4): -0.48616794
• Log P: 0.39809567
• 摩尔折射率: 104.7998 cm^3
• 极化性: 38.990513 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.54
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4