(4aR,7aS)-1-(2-methoxyacetyl)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 456019
• 分子式: C15H25N5O4S
• 平均质量: 371.4551
• 单一同位素质量: 371.16272531
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1n(cnn1)C(C)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nncn1C(C)C
• InChI: InChI=1S/C15H25N5O4S/c1-11(2)20-10-16-17-14(20)6-18-4-5-19(15(21)7-24-3)13-9-25(22,23)8-12(13)18/h10-13H,4-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: HDKAUSOCNRPPJO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-isopropyl-4H-1,2,4-triazol-3-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): -2.4159107
• LogD (pH = 7.4): -2.414291
• Log P: -2.4142704
• 摩尔折射率: 92.8797 cm^3
• 极化性: 36.395294 Å^3
• 极化表面积: 97.63 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: -0.44
• LOG S: -2.84
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 5