4-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 634942
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)C2(C#N)CCOCC2)CC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H29N3O3/c21-14-19(7-11-26-12-8-19)17(24)23-10-6-20(15-23)5-2-9-22(18(20)25)13-16-3-1-4-16/h16H,1-13,15H2
• InChIKey: ALWUXQWHVXRUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]oxane-4-carbonitrile
• IUPAC传统名: 4-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]oxane-4-carbonitrile
• 别名: 4-{[7-(cyclobutylmethyl)-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): 0.820779
• LogD (pH = 7.4): 0.82078034
• Log P: 0.82078034
• 摩尔折射率: 97.3634 cm^3
• 极化性: 37.639404 Å^3
• 极化表面积: 73.64 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: 0.97
• LOG S: -2.91
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 3