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

• ChemBase编号: 648530
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(c3nccc(c3)C)CC1)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)c1nccc(c1)C
• InChI: InChI=1S/C18H26N4O2/c1-13-3-4-19-17(9-13)21-7-5-20(6-8-21)10-14-15-11-22(12-16(14)15)18(23)24-2/h3-4,9,14-16H,5-8,10-12H2,1-2H3/t14-,15-,16+
• InChIKey: XRRHIRVUMJOMAE-PHZGNYQRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6527148
• LogD (pH = 7.4): 0.6154809
• Log P: 1.5292906
• 摩尔折射率: 93.8374 cm^3
• 极化性: 35.679996 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.46
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4