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

• ChemBase编号: 719554
• 分子式: C16H23N3O6S
• 平均质量: 385.43532
• 单一同位素质量: 385.13075647
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)CC)CC2)CS(=O)(=O)C3)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC
• InChI: InChI=1S/C16H23N3O6S/c1-4-14(20)18-5-6-19(13-9-26(22,23)8-12(13)18)16(21)15-11(7-24-3)10(2)25-17-15/h12-13H,4-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: VIPUOGMAIIAVNX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-4-propionyloctahydrothieno[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): -1.3485874
• LogD (pH = 7.4): -1.3485873
• Log P: -1.3485873
• 摩尔折射率: 92.607 cm^3
• 极化性: 36.025204 Å^3
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -2.32
• LOG S: -1.34
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 4