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

• ChemBase编号: 475763
• 分子式: C14H21N3O5S
• 平均质量: 343.39864
• 单一同位素质量: 343.12019179
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C14H21N3O5S/c1-9-10(6-21-3)13(15-22-9)14(18)17-5-4-16(2)11-7-23(19,20)8-12(11)17/h11-12H,4-8H2,1-3H3/t11-,12+/m1/s1
• InChIKey: RFKBDKLJUVUBEL-NEPJUHHUSA-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-methyl-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-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[4-(methoxymethyl)-5-methyl-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): -1.3230704
• LogD (pH = 7.4): -1.2766427
• Log P: -1.2760174
• 摩尔折射率: 83.7089 cm^3
• 极化性: 32.598194 Å^3
• 极化表面积: 92.95 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: 0
• Log P: -2.23
• LOG S: -1.11
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3