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

• ChemBase编号: 622589
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(nc(nn1C)C)CN1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1nc(nn1C)C
• InChI: InChI=1S/C15H25N5O2/c1-12-16-13(18(2)17-12)10-19-7-5-15(11-19)4-3-6-20(8-9-21)14(15)22/h21H,3-11H2,1-2H3
• InChIKey: SNWYEFJHYRRGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(dimethyl-1,2,4-triazol-3-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5064843
• LogD (pH = 7.4): -0.8232648
• Log P: -0.4032257
• 摩尔折射率: 95.5348 cm^3
• 极化性: 31.969614 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.33
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4