3-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 664589
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(ncnn1CC)CN1CCC2(CCN(C(=O)CC2)C)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC2(CC1)CCC(=O)N(CC2)C
• InChI: InChI=1S/C16H27N5O/c1-3-21-14(17-13-18-21)12-20-10-7-16(8-11-20)5-4-15(22)19(2)9-6-16/h13H,3-12H2,1-2H3
• InChIKey: HNHXETVROAAFNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9413966
• LogD (pH = 7.4): -0.23047622
• Log P: 0.25916195
• 摩尔折射率: 98.6709 cm^3
• 极化性: 33.238228 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3