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

• ChemBase编号: 681418
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(=O)c2ccc(c3ncn[nH]3)cc2)CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1ccc(cc1)c1ncn[nH]1
• InChI: InChI=1S/C18H23N5O/c1-22-9-6-18(7-10-22)8-11-23(12-18)17(24)15-4-2-14(3-5-15)16-19-13-20-21-16/h2-5,13H,6-12H2,1H3,(H,19,20,21)
• InChIKey: WYUGRLAYMHKAQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.199465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9604465
• LogD (pH = 7.4): -0.49250916
• Log P: 0.17121239
• 摩尔折射率: 105.8285 cm^3
• 极化性: 35.994984 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