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

• ChemBase编号: 520082
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-15(2)21-11-6-9-19(17(21)22)10-12-20(14-19)18(23)24-13-16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3
• InChIKey: UQSMJKFVUAVUBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carboxylate
• IUPAC传统名: benzyl 7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• 别名: benzyl 7-isopropyl-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): 2.4861195
• LogD (pH = 7.4): 2.48612
• Log P: 2.48612
• 摩尔折射率: 92.2758 cm^3
• 极化性: 35.919582 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4