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

• ChemBase编号: 788861
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)OCCC)CC2)C
• Canonical SMILES: CCCOC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-3-13-25-19(24)22-11-9-20(10-12-22)14-17(18(23)21(2)15-20)16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3
• InChIKey: WIGRMOHCJNRZMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: propyl 2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: propyl 2-methyl-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): 2.4770188
• LogD (pH = 7.4): 2.4770188
• Log P: 2.4770188
• 摩尔折射率: 96.9871 cm^3
• 极化性: 37.7614 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: 2.71
• LOG S: -4.03
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4