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

• ChemBase编号: 569914
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(n(nnn1)c1ccccc1)N1CC2(C(=O)N(C3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1nnnn1c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C21H28N6O/c28-19-21(12-7-14-26(19)17-8-3-1-4-9-17)13-15-25(16-21)20-22-23-24-27(20)18-10-5-2-6-11-18/h2,5-6,10-11,17H,1,3-4,7-9,12-16H2
• InChIKey: AQWLGBMAMZZITD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5541415
• LogD (pH = 7.4): 3.5541437
• Log P: 3.5541437
• 摩尔折射率: 110.5219 cm^3
• 极化性: 41.595505 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.6
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3