3-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 435251
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: c1(nc(nn1C)C)CN1C(=O)OC2(C1)CCNCC2
• Canonical SMILES: O=C1OC2(CN1Cc1nc(nn1C)C)CCNCC2
• InChI: InChI=1S/C12H19N5O2/c1-9-14-10(16(2)15-9)7-17-8-12(19-11(17)18)3-5-13-6-4-12/h13H,3-8H2,1-2H3
• InChIKey: UJJLSOFWEDMYBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[(dimethyl-1,2,4-triazol-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8482623
• LogD (pH = 7.4): -2.8093877
• Log P: -0.5382572
• 摩尔折射率: 80.6014 cm^3
• 极化性: 26.546259 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -1.36
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2