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

• ChemBase编号: 841646
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(c3c(CC)cccc3)CC1)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)c1ccccc1CC
• InChI: InChI=1S/C20H29N3O2/c1-3-15-6-4-5-7-19(15)22-10-8-21(9-11-22)12-16-17-13-23(14-18(16)17)20(24)25-2/h4-7,16-18H,3,8-14H2,1-2H3/t16-,17-,18+
• InChIKey: AHXNKYFSPCFIRR-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,5S,6R)-6-{[4-(2-ethylphenyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC传统名: methyl (1R,5S,6R)-6-{[4-(2-ethylphenyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• 别名: methyl (1R*,5S*,6r)-6-{[4-(2-ethylphenyl)piperazin-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): -0.2974049
• LogD (pH = 7.4): 1.4496554
• Log P: 2.597074
• 摩尔折射率: 100.2818 cm^3
• 极化性: 38.41285 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.8
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5