2-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 458939
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CC2(C(=O)N(CCC2)C)CC1)C
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C18H26N6O/c1-14-9-16(15(2)24(14)23-12-19-20-13-23)10-22-8-6-18(11-22)5-4-7-21(3)17(18)25/h9,12-13H,4-8,10-11H2,1-3H3
• InChIKey: ODVSDGBBZFEWFC-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}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.0576963
• LogD (pH = 7.4): -2.8220937
• Log P: -0.6575252
• 摩尔折射率: 102.7222 cm^3
• 极化性: 36.772476 Å^3
• 极化表面积: 59.19 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: 1.44
• LOG S: -2.93
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3