7-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2-methyl-2,7-diazaspiro[4.5]decane

• ChemBase编号: 706128
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CC2(CN(CC2)C)CCC1)C
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C18H28N6/c1-15-9-17(16(2)24(15)23-13-19-20-14-23)10-22-7-4-5-18(12-22)6-8-21(3)11-18/h9,13-14H,4-8,10-12H2,1-3H3
• InChIKey: CQBDEQPUHNEULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2-methyl-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-2-methyl-2,7-diazaspiro[4.5]decane
• 别名: 7-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2-methyl-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.405188
• LogD (pH = 7.4): -2.7465377
• Log P: -0.061651897
• 摩尔折射率: 102.8909 cm^3
• 极化性: 37.080605 Å^3
• 极化表面积: 42.12 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: 0
• Log P: 2.07
• LOG S: -2.35
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 3