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

• ChemBase编号: 716276
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3=NNC(=O)CC3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C15H22N4O4S/c20-14-4-3-11(16-17-14)15(21)19-6-5-18(7-10-1-2-10)12-8-24(22,23)9-13(12)19/h10,12-13H,1-9H2,(H,17,20)/t12-,13+/m1/s1
• InChIKey: GMCCWHXIXHUPOH-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7571356
• LogD (pH = 7.4): -1.4212445
• Log P: -1.4147081
• 摩尔折射率: 85.7122 cm^3
• 极化性: 34.41976 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.4
• LOG S: -1.04
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 3