ethyl 2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetate

• ChemBase编号: 774622
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C(CC2(C1)CCN(CC(=O)OCC)CC2)c1ccccc1)C1CC1
• Canonical SMILES: CCOC(=O)CN1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H30N2O3/c1-2-27-20(25)15-23-12-10-22(11-13-23)14-19(17-6-4-3-5-7-17)21(26)24(16-22)18-8-9-18/h3-7,18-19H,2,8-16H2,1H3
• InChIKey: XIBHJYHVQILLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetate
• IUPAC传统名: ethyl 2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetate
• 别名: ethyl (2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8583047
• LogD (pH = 7.4): 2.0959375
• Log P: 2.197753
• 摩尔折射率: 104.6332 cm^3
• 极化性: 41.104378 Å^3
• 极化表面积: 49.85 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: 3.14
• LOG S: -4.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6