methyl (1R,5S,6R)-6-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase编号: 367260
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCC(c3c(OC)cccc3)CC1)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC(CC1)c1ccccc1OC
• InChI: InChI=1S/C20H28N2O3/c1-24-19-6-4-3-5-15(19)14-7-9-21(10-8-14)11-16-17-12-22(13-18(16)17)20(23)25-2/h3-6,14,16-18H,7-13H2,1-2H3/t16-,17-,18+
• InChIKey: IMTUEDHDIOTRHZ-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,5S,6R)-6-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC传统名: methyl (1R,5S,6R)-6-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• 别名: methyl (1R*,5S*,6r)-6-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3529235
• LogD (pH = 7.4): -0.017466228
• Log P: 2.014362
• 摩尔折射率: 97.3398 cm^3
• 极化性: 37.950794 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.4
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5