methyl (1R,5S,6R)-6-{[(2,3-dihydro-1H-inden-2-yl)(methyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase编号: 578097
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: [C@@H]12[C@@H]([C@H]1CN(C1Cc3c(C1)cccc3)C)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C18H24N2O2/c1-19(14-7-12-5-3-4-6-13(12)8-14)9-15-16-10-20(11-17(15)16)18(21)22-2/h3-6,14-17H,7-11H2,1-2H3/t15-,16-,17+
• InChIKey: PMBCNDUDMGLDEU-OSYLJGHBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.4304664
• LogD (pH = 7.4): -0.40273306
• Log P: 2.0136342
• 摩尔折射率: 86.4384 cm^3
• 极化性: 33.510033 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.12
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4