2-(2-hydroxyethyl)-9-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 733453
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1nn(c(n1)C)CCCN1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)CCCn2nnnc2C)CCC1=O
• InChI: InChI=1S/C16H28N6O2/c1-14-17-18-19-22(14)8-2-7-20-9-5-16(6-10-20)4-3-15(24)21(13-16)11-12-23/h23H,2-13H2,1H3
• InChIKey: KQPQOVHIGJDEBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 摩尔折射率: 104.3142 cm^3
• 极化性: 34.806175 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.574229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5726523
• LogD (pH = 7.4): -3.1370397
• Log P: -1.251178

Provided by Chembridge

• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.4