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

• ChemBase编号: 596911
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)CCC)CCN([C@@H]2C1)C(=O)C(C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C17H26N4O4S/c1-4-5-12-8-13(19-18-12)17(23)21-7-6-20(16(22)11(2)3)14-9-26(24,25)10-15(14)21/h8,11,14-15H,4-7,9-10H2,1-3H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: BWNQOWFHXWAISQ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.761382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13081925
• LogD (pH = 7.4): -0.13251594
• Log P: -0.13067497
• 摩尔折射率: 96.779 cm^3
• 极化性: 37.874256 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: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.78
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 4