(4aS,7aR)-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 393897
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C16H24N4O3S/c1-11(2)4-5-19-6-7-20(15-10-24(22,23)9-14(15)19)16(21)13-8-12(3)17-18-13/h4,8,14-15H,5-7,9-10H2,1-3H3,(H,17,18)/t14-,15+/m1/s1
• InChIKey: HNGNDDANGVBOMV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methyl-2H-pyrazole-3-carbonyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 9.840065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4627718
• LogD (pH = 7.4): -0.38755617
• Log P: -0.38494986
• 摩尔折射率: 93.1967 cm^3
• 极化性: 36.047474 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.06
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3