methyl 1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 620145
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)OC)CC2)C
• Canonical SMILES: COC(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C17H22N2O3/c1-18-15(20)14(13-6-4-3-5-7-13)12-17(18)8-10-19(11-9-17)16(21)22-2/h3-7,14H,8-12H2,1-2H3
• InChIKey: JRTBWQRPLBRXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: methyl 1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carboxylate
• 别名: methyl 1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1176172
• LogD (pH = 7.4): 1.1176174
• Log P: 1.1176174
• 摩尔折射率: 83.0596 cm^3
• 极化性: 32.24494 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2