(1R,5S,6R)-3-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase编号: 327182
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c(c(CN2CCN(CC2)CC)cc(c1)C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(C)cc(c1C)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C22H33N3O2/c1-4-23-5-7-24(8-6-23)11-17-9-15(2)10-18(16(17)3)12-25-13-19-20(14-25)21(19)22(26)27/h9-10,19-21H,4-8,11-14H2,1-3H3,(H,26,27)/t19-,20+,21+
• InChIKey: KQDKYWHFDDPCSX-AERCQKQUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC传统名: (1R,5S,6R)-3-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• 别名: (1R*,5S*,6r)-3-{3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylbenzyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7286317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0965164
• LogD (pH = 7.4): -1.3436079
• Log P: -0.37184602
• 摩尔折射率: 110.3454 cm^3
• 极化性: 42.538387 Å^3
• 极化表面积: 47.02 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -4.99
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6