2-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 865696
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2n(cnn2)CC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1nncn1CC
• InChI: InChI=1S/C15H25N5O2/c1-2-19-12-16-17-13(19)10-18-7-5-15(11-18)4-3-6-20(8-9-21)14(15)22/h12,21H,2-11H2,1H3
• InChIKey: RUKQBLOHXMEXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-ethyl-4H-1,2,4-triazol-3-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): -3.4120069
• LogD (pH = 7.4): -1.7121506
• Log P: -1.2488216
• 摩尔折射率: 85.6492 cm^3
• 极化性: 32.0549 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.56
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5