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

• ChemBase编号: 607946
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H26N2O4/c1-24-13-12-20-10-5-8-19(17(20)22)9-11-21(15-19)18(23)25-14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3
• InChIKey: JSGVDHKMWBVRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• IUPAC传统名: benzyl 7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• 别名: benzyl 7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6657614
• LogD (pH = 7.4): 1.6657616
• Log P: 1.6657616
• 摩尔折射率: 94.1519 cm^3
• 极化性: 36.6287 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.22
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6