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

• ChemBase编号: 716500
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(CCc3ccccc3)CC1)CN(C(=O)C1CC1)C2
• Canonical SMILES: O=C(C1CC1)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O/c26-22(18-6-7-18)25-15-20-19(21(20)16-25)14-24-12-10-23(11-13-24)9-8-17-4-2-1-3-5-17/h1-5,18-21H,6-16H2/t19-,20-,21+
• InChIKey: WHNNQKLFEXUYGM-MZADTFQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2372684
• LogD (pH = 7.4): 0.39580077
• Log P: 1.9216032
• 摩尔折射率: 105.2843 cm^3
• 极化性: 41.074436 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.86
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6