(4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 723587
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nc(ccc3=O)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C17H24N4O4S/c1-12-2-5-16(22)21(18-12)9-17(23)20-7-6-19(8-13-3-4-13)14-10-26(24,25)11-15(14)20/h2,5,13-15H,3-4,6-11H2,1H3/t14-,15+/m1/s1
• InChIKey: OTPQAXOUKNJVGT-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: -1.21
• LOG S: -2.25
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): -1.9324355
• LogD (pH = 7.4): -1.5549809
• Log P: -1.547241
• 摩尔折射率: 95.9686 cm^3
• 极化性: 37.8243 Å^3
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.542703
• 质子受体: 6
• 质子供体: 0