N-cyclohexyl-7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 451112
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)NC1CCCCC1
• InChI: InChI=1S/C20H33N3O3/c24-18-20(9-4-11-23(18)17-7-13-26-14-8-17)10-12-22(15-20)19(25)21-16-5-2-1-3-6-16/h16-17H,1-15H2,(H,21,25)
• InChIKey: TWTGHXFQJMTAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-cyclohexyl-7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-cyclohexyl-6-oxo-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• 极化性: 38.919346 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.339952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0195574
• LogD (pH = 7.4): 1.01956
• Log P: 1.01956
• 摩尔折射率: 99.9353 cm^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.63