(4aR,7aS)-1-(2-methylpropyl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 626576
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: C1(C(=O)N2[C@@H]3[C@H](N(CC2)CC(C)C)CS(=O)(=O)C3)(CC1)Cn1nccc1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C18H28N4O3S/c1-14(2)10-20-8-9-22(16-12-26(24,25)11-15(16)20)17(23)18(4-5-18)13-21-7-3-6-19-21/h3,6-7,14-16H,4-5,8-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: PCQISIKTUIMHQB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropyl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methylpropyl)-4-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}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): -0.15862706
• LogD (pH = 7.4): 0.2542187
• Log P: 0.26309982
• 摩尔折射率: 109.3708 cm^3
• 极化性: 39.523357 Å^3
• 极化表面积: 75.51 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: 0.65
• LOG S: -2.53
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5