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

• ChemBase编号: 408037
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc([nH]n3)N)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C16H21N5O4S/c1-10-2-3-11(25-10)7-20-4-5-21(14-9-26(23,24)8-13(14)20)16(22)12-6-15(17)19-18-12/h2-3,6,13-14H,4-5,7-9H2,1H3,(H3,17,18,19)/t13-,14+/m1/s1
• InChIKey: UDEPIJDRCHTDHY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-amino-1H-pyrazole-3-carbonyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-amino-1H-pyrazole-3-carbonyl)-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-4-[(5-methyl-2-furyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.630382
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2036473
• LogD (pH = 7.4): -1.1678001
• Log P: -1.1670707
• 摩尔折射率: 95.3444 cm^3
• 极化性: 36.61066 Å^3
• 极化表面积: 125.53 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: 2
• Log P: -1.47
• LOG S: -2.02
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 3