methyl 4-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-4-oxobutanoate

• ChemBase编号: 368495
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CCC(=O)OC)CC2)C
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H28N2O4/c1-22-15-21(14-17(20(22)26)16-6-4-3-5-7-16)10-12-23(13-11-21)18(24)8-9-19(25)27-2/h3-7,17H,8-15H2,1-2H3
• InChIKey: ZLBHADZQBGXRRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.949154
• LogD (pH = 7.4): 0.9491542
• Log P: 0.9491542
• 摩尔折射率: 101.7533 cm^3
• 极化性: 39.689632 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.63
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5