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

• ChemBase编号: 428065
• 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)c3onc(c3)C)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H21N5O4S/c1-10-5-15(25-19-10)16(22)21-4-3-20(6-12-11(2)17-9-18-12)13-7-26(23,24)8-14(13)21/h5,9,13-14H,3-4,6-8H2,1-2H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: XSLPNVBTCYECBI-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7890828
• LogD (pH = 7.4): -2.0733457
• Log P: -2.0284603
• 摩尔折射率: 93.8695 cm^3
• 极化性: 36.37661 Å^3
• 极化表面积: 112.4 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: 7
• 质子供体: 1
• Log P: -2.48
• LOG S: -1.16
• 极化表面积: 112.4 Å^2
• 可自由旋转的化学键: 3