methyl 2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 567911
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)OC)CC2)c1ccccc1)C1CC1
• Canonical SMILES: COC(=O)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H26N2O3/c1-25-19(24)21-11-9-20(10-12-21)13-17(15-5-3-2-4-6-15)18(23)22(14-20)16-7-8-16/h2-6,16-17H,7-14H2,1H3
• InChIKey: JOEKCQVCEITYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: methyl 2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: methyl 2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.063253
• LogD (pH = 7.4): 2.0632532
• Log P: 2.0632532
• 摩尔折射率: 94.9257 cm^3
• 极化性: 37.036274 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3