(4aS,7aR)-1-[3-(3-fluorophenyl)propanoyl]-4-(2-methoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 829550
• 分子式: C18H23FN2O5S
• 平均质量: 398.4490232
• 单一同位素质量: 398.13117107
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)COC)CCN2C(=O)CCc2cc(F)ccc2)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C18H23FN2O5S/c1-26-10-18(23)21-8-7-20(15-11-27(24,25)12-16(15)21)17(22)6-5-13-3-2-4-14(19)9-13/h2-4,9,15-16H,5-8,10-12H2,1H3/t15-,16+/m0/s1
• InChIKey: JSZPHFIEGAVBSB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(3-fluorophenyl)propanoyl]-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(3-fluorophenyl)propanoyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(3-fluorophenyl)propanoyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766462
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48154265
• LogD (pH = 7.4): -0.48154247
• Log P: -0.48154247
• 摩尔折射率: 95.5155 cm^3
• 极化性: 38.07355 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.53
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5