(4aS,7aR)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 628798
• 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)CCc3n[nH]c4c3CCCC4)CCN[C@@H]2C1
• Canonical SMILES: O=C(N1CCN[C@H]2[C@@H]1CS(=O)(=O)C2)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H24N4O3S/c21-16(6-5-13-11-3-1-2-4-12(11)18-19-13)20-8-7-17-14-9-24(22,23)10-15(14)20/h14-15,17H,1-10H2,(H,18,19)/t14-,15+/m1/s1
• InChIKey: UQCXOLVYQFAAKE-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3912082
• LogD (pH = 7.4): -0.68864125
• Log P: -0.6656173
• 摩尔折射率: 90.0571 cm^3
• 极化性: 35.705032 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 0.59
• LOG S: -2.27
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3