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

• ChemBase编号: 508669
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]cc(c3)C)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H23N5O3S/c1-11-5-13(18-6-11)17(23)22-4-3-21(7-14-12(2)19-10-20-14)15-8-26(24,25)9-16(15)22/h5-6,10,15-16,18H,3-4,7-9H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: JFDQUHPIYXHKTC-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.971902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6939833
• LogD (pH = 7.4): -0.97607267
• Log P: -0.9310702
• 摩尔折射率: 97.636 cm^3
• 极化性: 38.010307 Å^3
• 极化表面积: 102.16 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: -1.98
• LOG S: -1.57
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 3