8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 830071
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ncnn1CC)CCC2)C
• Canonical SMILES: CCn1ncnc1CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C14H23N5O2/c1-3-19-12(15-11-16-19)9-18-7-4-5-14(6-8-18)10-17(2)13(20)21-14/h11H,3-10H2,1-2H3
• InChIKey: QALLEURGHDVUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3223122
• LogD (pH = 7.4): 0.07027774
• Log P: 0.22855544
• 摩尔折射率: 90.6649 cm^3
• 极化性: 30.283487 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -0.76
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3