9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 794063
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(nc(nn1C)C)CN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2nc(nn2C)C)CCC1=O
• InChI: InChI=1S/C16H27N5O2/c1-13-17-14(19(2)18-13)11-20-7-5-16(6-8-20)4-3-15(23)21(12-16)9-10-22/h22H,3-12H2,1-2H3
• InChIKey: LRZIUAOLLGXQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,2,4-triazol-3-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.928693
• LogD (pH = 7.4): -0.57951456
• Log P: -0.44044793
• 摩尔折射率: 100.084 cm^3
• 极化性: 33.803413 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: -0.54
• LOG S: -2.39
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4