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

• ChemBase编号: 686569
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(no3)C3CC3)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1onc(c1)C1CC1)C(C)C
• InChI: InChI=1S/C17H23N3O5S/c1-10(2)16(21)19-5-6-20(14-9-26(23,24)8-13(14)19)17(22)15-7-12(18-25-15)11-3-4-11/h7,10-11,13-14H,3-6,8-9H2,1-2H3/t13-,14+/m1/s1
• InChIKey: XCBSQBXCFAIXDS-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-cyclopropyl-5-isoxazolyl)carbonyl]-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4356228
• LogD (pH = 7.4): -0.43562186
• Log P: -0.43562186
• 摩尔折射率: 92.7049 cm^3
• 极化性: 36.390327 Å^3
• 极化表面积: 100.79 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: 6
• 质子供体: 0
• Log P: -1.32
• LOG S: -2.16
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3