methyl 7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate

• ChemBase编号: 740230
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C16H26N2O3/c1-21-15(20)17-11-9-16(12-17)8-5-10-18(14(16)19)13-6-3-2-4-7-13/h13H,2-12H2,1H3
• InChIKey: FCCYTWVIBLWKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• IUPAC传统名: methyl 7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• 别名: methyl 7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7875326
• LogD (pH = 7.4): 1.7875345
• Log P: 1.7875345
• 摩尔折射率: 79.51 cm^3
• 极化性: 31.14872 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.02
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2