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

• ChemBase编号: 860795
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)OC(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)OC(C)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-4-22-15-21(10-12-23(13-11-21)20(25)26-16(2)3)14-18(19(22)24)17-8-6-5-7-9-17/h5-9,16,18H,4,10-15H2,1-3H3
• InChIKey: YNWQAMPCBYQHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: isopropyl 2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: isopropyl 2-ethyl-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): 2.7278793
• LogD (pH = 7.4): 2.7278795
• Log P: 2.7278795
• 摩尔折射率: 101.6305 cm^3
• 极化性: 39.601574 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: 3.06
• LOG S: -4.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4