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

• ChemBase编号: 565106
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n[nH]3)C(=O)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C16H22N4O4S/c1-10(21)12-6-13(18-17-12)16(22)20-5-4-19(7-11-2-3-11)14-8-25(23,24)9-15(14)20/h6,11,14-15H,2-5,7-9H2,1H3,(H,17,18)/t14-,15+/m1/s1
• InChIKey: SFBRDZPEGIJCCJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-acetyl-1H-pyrazole-5-carbonyl)-4-(cyclopropylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-acetyl-2H-pyrazole-3-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}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.830804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2232041
• LogD (pH = 7.4): -1.2875688
• Log P: -1.153491
• 摩尔折射率: 91.4598 cm^3
• 极化性: 35.774178 Å^3
• 极化表面积: 103.44 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: 6
• 质子供体: 1
• Log P: -1.97
• LOG S: -1.5
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 4