2-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 416596
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CC2(CC1)CCNCC2)C
• Canonical SMILES: Cc1cc(c(n1n1cnnc1)C)CN1CCC2(C1)CCNCC2
• InChI: InChI=1S/C17H26N6/c1-14-9-16(15(2)23(14)22-12-19-20-13-22)10-21-8-5-17(11-21)3-6-18-7-4-17/h9,12-13,18H,3-8,10-11H2,1-2H3
• InChIKey: FKSNRQNVLNLAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-2,8-diazaspiro[4.5]decane
• 别名: 2-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.2065763
• LogD (pH = 7.4): -5.417376
• Log P: -0.6006073
• 摩尔折射率: 97.7502 cm^3
• 极化性: 35.238422 Å^3
• 极化表面积: 50.91 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.95
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 3