benzyl 7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate

• ChemBase编号: 666674
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)OCc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-19-21(10-5-12-22(19)14-17-8-4-9-17)11-13-23(16-21)20(25)26-15-18-6-2-1-3-7-18/h1-3,6-7,17H,4-5,8-16H2
• InChIKey: SLVHHWRUNJGICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• IUPAC传统名: benzyl 7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• 别名: benzyl 7-(cyclobutylmethyl)-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): 2.9378817
• LogD (pH = 7.4): 2.9378831
• Log P: 2.9378831
• 摩尔折射率: 99.6514 cm^3
• 极化性: 38.873272 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.53
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5