{[(1R,5S,6S)-3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase编号: 328102
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: c12nc(sc1c(nn2C)C)N1C[C@@H]2[C@@H]([C@H]2CN(C)C)C1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C14H21N5S/c1-8-12-13(18(4)16-8)15-14(20-12)19-6-10-9(5-17(2)3)11(10)7-19/h9-11H,5-7H2,1-4H3/t9-,10-,11+
• InChIKey: PNESLEWACXXAPR-RTCCRHLQSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6S)-3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[(1R,5S,6S)-3-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• 别名: 1-[(1R*,5S*,6r)-3-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-3-azabicyclo[3.1.0]hex-6-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1016717
• LogD (pH = 7.4): -1.0611027
• Log P: 1.340498
• 摩尔折射率: 92.9357 cm^3
• 极化性: 31.229687 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.0
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3