methyl 2-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 736059
• 分子式: C11H20N2O2
• 平均质量: 212.2887
• 单一同位素质量: 212.15247789
• SMILES: N1(C(=O)OC)CCC2(CN(CC2)C)CC1
• Canonical SMILES: COC(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C11H20N2O2/c1-12-6-3-11(9-12)4-7-13(8-5-11)10(14)15-2/h3-9H2,1-2H3
• InChIKey: SOZBDCJOAVGCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: methyl 2-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate
• 别名: methyl 2-methyl-2,8-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): -2.9454286
• LogD (pH = 7.4): -1.6270314
• Log P: 0.42822978
• 摩尔折射率: 58.8185 cm^3
• 极化性: 22.96912 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -0.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 1