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

• ChemBase编号: 385673
• 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(C(=O)OC(C)C)CC2)c1ccccc1)C1CC1
• Canonical SMILES: CC(OC(=O)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1)C
• InChI: InChI=1S/C22H30N2O3/c1-16(2)27-21(26)23-12-10-22(11-13-23)14-19(17-6-4-3-5-7-17)20(25)24(15-22)18-8-9-18/h3-7,16,18-19H,8-15H2,1-2H3
• InChIKey: HWSMNTMXHFFGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: isopropyl 2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: isopropyl 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): 2.8366358
• LogD (pH = 7.4): 2.836636
• Log P: 2.836636
• 摩尔折射率: 104.0931 cm^3
• 极化性: 40.715424 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: 2.89
• LOG S: -4.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4