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

• ChemBase编号: 426831
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(CC4CC4)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)CC1CC1
• InChI: InChI=1S/C17H25N3O5S/c1-11-13(8-24-2)16(18-25-11)17(21)20-6-5-19(7-12-3-4-12)14-9-26(22,23)10-15(14)20/h12,14-15H,3-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: DXCGEOQYGVEZRO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}octahydrothieno[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): -0.69168603
• LogD (pH = 7.4): -0.49855283
• Log P: -0.49544019
• 摩尔折射率: 95.6509 cm^3
• 极化性: 37.360233 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.33
• LOG S: -2.17
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 5