2-[2-(dimethylamino)ethyl]-8-[2-(1H-1,2,3,4-tetrazol-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 856828
• 分子式: C16H27N7O2
• 平均质量: 349.43128
• 单一同位素质量: 349.22262314
• SMILES: n1n[nH]c(n1)CC(=O)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)Cc2nnn[nH]2)CCC1=O)C
• InChI: InChI=1S/C16H27N7O2/c1-21(2)8-9-23-12-16(6-4-14(23)24)5-3-7-22(11-16)15(25)10-13-17-19-20-18-13/h3-12H2,1-2H3,(H,17,18,19,20)
• InChIKey: DFAJYELIYZGBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[2-(1H-1,2,3,4-tetrazol-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[2-(1H-1,2,3,4-tetrazol-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-(1H-tetrazol-5-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 4.250285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.088866
• LogD (pH = 7.4): -3.0179648
• Log P: -3.07177
• 摩尔折射率: 95.7462 cm^3
• 极化性: 35.572475 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.39
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5