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

• ChemBase编号: 618176
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2n(cnn2)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1nncn1C
• InChI: InChI=1S/C14H23N5O2/c1-17-11-15-16-12(17)9-18-6-4-14(10-18)3-2-5-19(7-8-20)13(14)21/h11,20H,2-10H2,1H3
• InChIKey: KHJMISGVHUJUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-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): -3.7223613
• LogD (pH = 7.4): -2.037526
• Log P: -1.6056296
• 摩尔折射率: 80.9006 cm^3
• 极化性: 30.222223 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: -0.75
• LOG S: -2.01
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4