(4aS,7aR)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 458783
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3n(cnn3)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1nncn1C)C
• InChI: InChI=1S/C17H27N5O3S/c1-13(2)6-7-21-8-9-22(15-11-26(24,25)10-14(15)21)17(23)5-4-16-19-18-12-20(16)3/h6,12,14-15H,4-5,7-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: JNHXNOGFCPIKSO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]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): -1.4247241
• LogD (pH = 7.4): -1.3071309
• Log P: -1.3054062
• 摩尔折射率: 101.1858 cm^3
• 极化性: 39.072487 Å^3
• 极化表面积: 88.4 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: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 5