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

• ChemBase编号: 498985
• 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(c4c(n(nc4)C)C)on3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C16H21N5O4S/c1-10-11(7-17-20(10)3)15-6-12(18-25-15)16(22)21-5-4-19(2)13-8-26(23,24)9-14(13)21/h6-7,13-14H,4-5,8-9H2,1-3H3/t13-,14+/m1/s1
• InChIKey: WUMJHMBSXXZGGK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl]carbonyl}-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2043306
• LogD (pH = 7.4): -1.1573408
• Log P: -1.1567076
• 摩尔折射率: 106.0589 cm^3
• 极化性: 37.668358 Å^3
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.91
• LOG S: -1.65
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 2