7-(2-hydroxyethyl)-2-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 710655
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(n(nnn1)c1ccccc1)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H22N6O2/c24-12-11-21-9-4-7-17(15(21)25)8-10-22(13-17)16-18-19-20-23(16)14-5-2-1-3-6-14/h1-3,5-6,24H,4,7-13H2
• InChIKey: CXZSPICZTLBHQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(1-phenyl-1,2,3,4-tetrazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(1-phenyl-1H-tetrazol-5-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0647706
• LogD (pH = 7.4): 1.064771
• Log P: 1.064771
• 摩尔折射率: 95.8 cm^3
• 极化性: 35.602833 Å^3
• 极化表面积: 87.38 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.03
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4