(3R,4S)-4-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 774090
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c12nc(sc1c(nn2C)C)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C15H23N5O2S/c1-10-13-14(18(2)17-10)16-15(23-13)20-5-3-4-19(6-7-20)11-8-22-9-12(11)21/h11-12,21H,3-9H2,1-2H3/t11-,12-/m0/s1
• InChIKey: YBTDJJXIIMEISG-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5036321
• LogD (pH = 7.4): 0.17463167
• Log P: 0.5940197
• 摩尔折射率: 100.3503 cm^3
• 极化性: 34.42909 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 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: -1.66
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2