4-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 409091
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CC2(N(CC1)C)CCN(CC2)C)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C19H31N7/c1-16-11-18(17(2)26(16)25-14-20-21-15-25)12-24-10-9-23(4)19(13-24)5-7-22(3)8-6-19/h11,14-15H,5-10,12-13H2,1-4H3
• InChIKey: AZYYEUGLZUGQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.4392085
• LogD (pH = 7.4): -3.697456
• Log P: -0.8117398
• 摩尔折射率: 111.5001 cm^3
• 极化性: 40.449577 Å^3
• 极化表面积: 45.36 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.03
• 极化表面积: 45.36 Å^2
• 可自由旋转的化学键: 3