(4aS,7aR)-1-(5-acetylthiophene-2-carbonyl)-4-(cyclopropylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 720184
• 分子式: C17H22N2O4S2
• 平均质量: 382.49758
• 单一同位素质量: 382.10209919
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3sc(cc3)C(=O)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C17H22N2O4S2/c1-11(20)15-4-5-16(24-15)17(21)19-7-6-18(8-12-2-3-12)13-9-25(22,23)10-14(13)19/h4-5,12-14H,2-3,6-10H2,1H3/t13-,14+/m1/s1
• InChIKey: NDCHGLLDLAODKQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-acetylthiophene-2-carbonyl)-4-(cyclopropylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-acetylthiophene-2-carbonyl)-4-(cyclopropylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-(5-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.68491
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2543727
• LogD (pH = 7.4): 0.2814381
• Log P: 0.28179434
• 摩尔折射率: 94.9409 cm^3
• 极化性: 37.61567 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.47
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4