methyl 9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate

• ChemBase编号: 498388
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)OC)CCC2)CCc1ccccc1
• Canonical SMILES: COC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-24-18(23)21-12-5-10-19(15-21)11-8-17(22)20(14-19)13-9-16-6-3-2-4-7-16/h2-4,6-7H,5,8-15H2,1H3
• InChIKey: BUWHUOXWAHIHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC传统名: methyl 9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate
• 别名: methyl 9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0899398
• LogD (pH = 7.4): 2.08994
• Log P: 2.08994
• 摩尔折射率: 92.2586 cm^3
• 极化性: 35.9234 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: 2.35
• LOG S: -3.62
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4