4-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}oxane-4-carbonitrile

• ChemBase编号: 831356
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)C2(C#N)CCOCC2)CC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H31N3O3/c22-15-20(9-13-27-14-10-20)18(25)23-12-8-21(16-23)7-4-11-24(19(21)26)17-5-2-1-3-6-17/h17H,1-14,16H2
• InChIKey: BPPHRTBFXJADNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}oxane-4-carbonitrile
• IUPAC传统名: 4-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}oxane-4-carbonitrile
• 别名: 4-[(7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.394903
• LogD (pH = 7.4): 1.394905
• Log P: 1.394905
• 摩尔折射率: 101.8346 cm^3
• 极化性: 39.474136 Å^3
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.53
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 2