1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 513596
• 分子式: C15H27N7O
• 平均质量: 321.42118
• 单一同位素质量: 321.22770852
• SMILES: n1nn(cn1)CCC(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CCn1cnnn1
• InChI: InChI=1S/C15H27N7O/c1-19-10-5-15(6-11-19)12-21(8-3-7-20(15)2)14(23)4-9-22-13-16-17-18-22/h13H,3-12H2,1-2H3
• InChIKey: HMDMGRYAHSGAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3,7-dimethyl-11-[3-(1H-tetrazol-1-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -6.097412
• LogD (pH = 7.4): -3.4503639
• Log P: -1.4342285
• 摩尔折射率: 102.1904 cm^3
• 极化性: 34.004715 Å^3
• 极化表面积: 70.39 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: 6
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.94
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3