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

• ChemBase编号: 821392
• 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(nc1C)c1ccccc1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cn(nc1C)c1ccccc1)C
• InChI: InChI=1S/C19H26N4/c1-14-15(10-23(20-14)16-7-5-4-6-8-16)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: CKDGHKCIYZFARL-LDLYASANSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(1R,5S,6S)-3-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC传统名: dimethyl({[(1R,5S,6S)-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• 别名: N,N-dimethyl-1-{(1R*,5S*,6r)-3-[(3-methyl-1-phenyl-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): -4.4655247
• LogD (pH = 7.4): -1.7183769
• Log P: 1.9963206
• 摩尔折射率: 95.762 cm^3
• 极化性: 37.380386 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