(4aS,7aR)-1-(furan-3-carbonyl)-4-(2-phenylethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 633060
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cocc3)CCN([C@@H]2C1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCc1ccccc1)c1cocc1
• InChI: InChI=1S/C19H22N2O4S/c22-19(16-7-11-25-12-16)21-10-9-20(8-6-15-4-2-1-3-5-15)17-13-26(23,24)14-18(17)21/h1-5,7,11-12,17-18H,6,8-10,13-14H2/t17-,18+/m1/s1
• InChIKey: IIOCSUHRUBBXBW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(furan-3-carbonyl)-4-(2-phenylethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(furan-3-carbonyl)-4-(2-phenylethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-furoyl)-4-(2-phenylethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90208876
• LogD (pH = 7.4): 1.0493867
• Log P: 1.0516286
• 摩尔折射率: 97.8031 cm^3
• 极化性: 38.554565 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.18
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4