(4aS,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 749931
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1oc(nn1)C1CC1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C15H22N4O5S/c1-23-7-14(20)19-5-4-18(11-8-25(21,22)9-12(11)19)6-13-16-17-15(24-13)10-2-3-10/h10-12H,2-9H2,1H3/t11-,12+/m0/s1
• InChIKey: OSTMXOSQFODFHG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.44978
• LogD (pH = 7.4): -2.448128
• Log P: -2.448107
• 摩尔折射率: 88.4101 cm^3
• 极化性: 34.915756 Å^3
• 极化表面积: 105.84 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: 8
• 质子供体: 0
• Log P: -0.96
• LOG S: -2.39
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5