methyl 2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}acetate

• ChemBase编号: 725592
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(CC(=O)OC)CC2)C
• Canonical SMILES: COC(=O)CN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C18H24N2O3/c1-19-17(22)15(14-6-4-3-5-7-14)12-18(19)8-10-20(11-9-18)13-16(21)23-2/h3-7,15H,8-13H2,1-2H3
• InChIKey: BTXYDSMZZABROM-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]decan-8-yl}acetate
• IUPAC传统名: methyl 2-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}acetate
• 别名: methyl (1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17238757
• LogD (pH = 7.4): 0.8403178
• Log P: 0.8953092
• 摩尔折射率: 88.0185 cm^3
• 极化性: 34.469147 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.2
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4