(4aS,7aR)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 502019
• 分子式: C16H21ClN4O2S
• 平均质量: 368.88154
• 单一同位素质量: 368.10737461
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nn(c2c1c(Cl)ccc2)C)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H21ClN4O2S/c1-19-6-7-21(15-10-24(22,23)9-14(15)19)8-12-16-11(17)4-3-5-13(16)20(2)18-12/h3-5,14-15H,6-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: IQGNHHLVYXOSSU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12090131
• LogD (pH = 7.4): 0.66005325
• Log P: 0.67390764
• 摩尔折射率: 105.1067 cm^3
• 极化性: 38.78645 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.65
• LOG S: -1.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2