2-methyl-8-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 501748
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C(=O)(c1c(c2ncn[nH]2)cccc1)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1ccccc1c1ncn[nH]1
• InChI: InChI=1S/C18H23N5O/c1-22-9-6-18(12-22)7-10-23(11-8-18)17(24)15-5-3-2-4-14(15)16-19-13-20-21-16/h2-5,13H,6-12H2,1H3,(H,19,20,21)
• InChIKey: LXJHQMXUFBQSFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.101705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0460005
• LogD (pH = 7.4): -0.74173355
• Log P: -0.0755961
• 摩尔折射率: 105.8285 cm^3
• 极化性: 36.000156 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.44
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2