9-ethyl-1-methyl-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 730197
• 分子式: C16H27N7O2
• 平均质量: 349.43128
• 单一同位素质量: 349.22262314
• SMILES: n1nn(cn1)CCC(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCn1cnnn1
• InChI: InChI=1S/C16H27N7O2/c1-3-21-9-7-16(6-4-14(21)24)12-22(11-10-20(16)2)15(25)5-8-23-13-17-18-19-23/h13H,3-12H2,1-2H3
• InChIKey: HCTPPGKOMDMAPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.803927
• LogD (pH = 7.4): -2.0843797
• Log P: -1.5719179
• 摩尔折射率: 106.3437 cm^3
• 极化性: 35.57332 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.07
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4