methyl 2-({1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}amino)acetate

• ChemBase编号: 488543
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)NCC(=O)OC)CC2)C
• Canonical SMILES: COC(=O)CNC(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-21-17(24)15(14-6-4-3-5-7-14)12-19(21)8-10-22(11-9-19)18(25)20-13-16(23)26-2/h3-7,15H,8-13H2,1-2H3,(H,20,25)
• InChIKey: UJBMDLRBCQIUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}amino)acetate
• IUPAC传统名: methyl 2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonylamino}acetate
• 别名: methyl N-[(1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 14.712184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.012333981
• LogD (pH = 7.4): 0.012334073
• Log P: 0.012334093
• 摩尔折射率: 95.8631 cm^3
• 极化性: 37.166832 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.06
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4