7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 361269
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: C1(=O)N(CC2(O1)CN(Cc1ncnn1CC)CCC2)C
• Canonical SMILES: CCn1ncnc1CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C13H21N5O2/c1-3-18-11(14-10-15-18)7-17-6-4-5-13(9-17)8-16(2)12(19)20-13/h10H,3-9H2,1-2H3
• InChIKey: KGIVAQUBMKAENQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3091899
• LogD (pH = 7.4): 0.032192174
• Log P: 0.1685957
• 摩尔折射率: 85.7995 cm^3
• 极化性: 28.45181 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: 0.41
• LOG S: -0.58
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3