methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

• ChemBase编号: 4242
• 分子式: C10H17NO3
• 平均质量: 199.24688
• 单一同位素质量: 199.12084341
• SMILES: C1[C@H]2C[C@H](O)[C@H]([C@@H](C1)N2C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1[C@@H](O)C[C@H]2N([C@@H]1CC2)C
• InChI: InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1
• InChIKey: QIQNNBXHAYSQRY-UYXSQOIJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC传统名: methyl ecgonine
• 别名: ECGONINE METHYL ESTER

登记号

• PubChem SID: 46509033; 160967674
• PubChem CID: 104904

理论计算性质

JChem

• Acid pKa: 14.59541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4322162
• LogD (pH = 7.4): -1.8564101
• Log P: -0.21319184
• 摩尔折射率: 51.3384 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

ALOGPS 2.1

• Log P: 0.14
• LOG S: 0.47
• 溶解度: 5.87e+02 g/l

详细说明

DrugBank - DB04688

Drug information: experimental