(4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 590685
• 分子式: C17H25N3O3S2
• 平均质量: 383.5287
• 单一同位素质量: 383.13373368
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3c(ncs3)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)CCc1scnc1C
• InChI: InChI=1S/C17H25N3O3S2/c1-12-16(24-11-18-12)4-5-17(21)20-7-6-19(8-13-2-3-13)14-9-25(22,23)10-15(14)20/h11,13-15H,2-10H2,1H3/t14-,15+/m1/s1
• InChIKey: QEARIUXOUUGELE-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37454998
• LogD (pH = 7.4): 0.017954184
• Log P: 0.026162455
• 摩尔折射率: 96.2545 cm^3
• 极化性: 38.598167 Å^3
• 极化表面积: 70.58 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: 0.78
• LOG S: -2.66
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5