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

• ChemBase编号: 628307
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCC3CC3)CCN([C@@H]2C1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCC1CC1
• InChI: InChI=1S/C18H28N4O3S/c1-2-21-11-15(9-19-21)10-20-7-8-22(18(23)6-5-14-3-4-14)17-13-26(24,25)12-16(17)20/h9,11,14,16-17H,2-8,10,12-13H2,1H3/t16-,17+/m1/s1
• InChIKey: FINXRAPYGPBZGG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-cyclopropylpropanoyl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-cyclopropylpropanoyl)-4-[(1-ethylpyrazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-cyclopropylpropanoyl)-4-[(1-ethyl-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): -0.06191227
• LogD (pH = 7.4): -0.034183387
• Log P: -0.03381817
• 摩尔折射率: 110.0915 cm^3
• 极化性: 39.441933 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.39
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6