dimethyl({[(1R,5S,6S)-3-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase编号: 750058
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1cn(nc1)c1cc(ccc1)C
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnn(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H26N4/c1-14-5-4-6-16(7-14)23-10-15(8-20-23)9-22-12-18-17(11-21(2)3)19(18)13-22/h4-8,10,17-19H,9,11-13H2,1-3H3/t17-,18-,19+
• InChIKey: OMXISAPJUISICC-LDLYASANSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6S)-3-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[(1R,5S,6S)-3-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-((1R*,5S*,6r)-3-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.1.0]hex-6-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.9533627
• LogD (pH = 7.4): -1.1654326
• Log P: 2.3783717
• 摩尔折射率: 96.2117 cm^3
• 极化性: 37.382828 Å^3
• 极化表面积: 24.3 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: 2.01
• LOG S: -2.17
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5