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

• ChemBase编号: 400247
• 分子式: C17H21N5O4S
• 平均质量: 391.44474
• 单一同位素质量: 391.13142518
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c[nH]c(=O)cc3)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H21N5O4S/c1-11-13(20-10-19-11)7-21-4-5-22(15-9-27(25,26)8-14(15)21)17(24)12-2-3-16(23)18-6-12/h2-3,6,10,14-15H,4-5,7-9H2,1H3,(H,18,23)(H,19,20)/t14-,15+/m1/s1
• InChIKey: NUHLGOHZCVEBFT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-(6-oxo-1H-pyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.586932
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3876784
• LogD (pH = 7.4): -2.6686192
• Log P: -2.6232898
• 摩尔折射率: 98.6888 cm^3
• 极化性: 38.40094 Å^3
• 极化表面积: 115.47 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: -2.54
• LOG S: -1.2
• 极化表面积: 119.23 Å^2
• 可自由旋转的化学键: 3