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

• ChemBase编号: 425962
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)C(=O)CCn1ncnc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1)CCn1cncn1
• InChI: InChI=1S/C15H21N5O4S/c21-14(3-4-18-10-16-9-17-18)19-5-6-20(15(22)11-1-2-11)13-8-25(23,24)7-12(13)19/h9-13H,1-8H2/t12-,13+/m0/s1
• InChIKey: XNXROAKAOICVHN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(1,2,4-triazol-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[3-(1H-1,2,4-triazol-1-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): -2.2965505
• LogD (pH = 7.4): -2.2963102
• Log P: -2.296307
• 摩尔折射率: 99.1978 cm^3
• 极化性: 34.785526 Å^3
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.02
• LOG S: -1.46
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 4