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

• ChemBase编号: 426671
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(CC3CC3)CCN2Cc2cn(nc2)c2ccccc2)C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnn(c1)c1ccccc1)CC1CC1
• InChI: InChI=1S/C20H26N4O2S/c25-27(26)14-19-20(15-27)23(9-8-22(19)11-16-6-7-16)12-17-10-21-24(13-17)18-4-2-1-3-5-18/h1-5,10,13,16,19-20H,6-9,11-12,14-15H2/t19-,20+/m1/s1
• InChIKey: JSQUDRWMNNKKJN-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(1-phenylpyrazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]octahydrothieno[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): 0.27812093
• LogD (pH = 7.4): 1.3444103
• Log P: 1.4080489
• 摩尔折射率: 105.8967 cm^3
• 极化性: 42.697895 Å^3
• 极化表面积: 58.44 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.98
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5