1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 582611
• 分子式: C15H27N7O
• 平均质量: 321.42118
• 单一同位素质量: 321.22770852
• SMILES: n1nn(cn1)CCCC(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C15H27N7O/c1-19-8-5-15(6-9-19)12-21(11-10-20(15)2)14(23)4-3-7-22-13-16-17-18-22/h13H,3-12H2,1-2H3
• InChIKey: SLBSBWUCCWBIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 1,9-dimethyl-4-[4-(1H-tetrazol-1-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.16033
• LogD (pH = 7.4): -2.831337
• Log P: -1.2055271
• 摩尔折射率: 102.08 cm^3
• 极化性: 34.00473 Å^3
• 极化表面积: 70.39 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: 0.29
• LOG S: -3.1
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4