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

• ChemBase编号: 820903
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)OCC)CC2)c1ccccc1)C1CC1
• Canonical SMILES: CCOC(=O)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H28N2O3/c1-2-26-20(25)22-12-10-21(11-13-22)14-18(16-6-4-3-5-7-16)19(24)23(15-21)17-8-9-17/h3-7,17-18H,2,8-15H2,1H3
• InChIKey: YOSPSRGFUJVNJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4200609
• LogD (pH = 7.4): 2.420061
• Log P: 2.420061
• 摩尔折射率: 99.6743 cm^3
• 极化性: 38.875538 Å^3

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.98