methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate

• ChemBase编号: 114035
• 分子式: C10H17NO3
• 平均质量: 199.24688
• 单一同位素质量: 199.12084341
• SMILES: C1(CC2N(C(C1)CC2)C)(C(=O)OC)O
• Canonical SMILES: COC(=O)C1(O)CC2CCC(C1)N2C
• InChI: InChI=1S/C10H17NO3/c1-11-7-3-4-8(11)6-10(13,5-7)9(12)14-2/h7-8,13H,3-6H2,1-2H3
• InChIKey: BXLHYEPIHGNTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
• IUPAC传统名: methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
• 别名: methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate

登记号

• MDL号: MFCD06809787
• PubChem SID: 162099553
• PubChem CID: 44891440

理论计算性质

• Acid pKa: 12.267535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9076245
• LogD (pH = 7.4): -1.1428225
• Log P: -0.11441482
• 摩尔折射率: 51.4873 cm^3
• 极化性: 20.633392 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.735

产品相关信息

• 纯度: 95+%