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

• ChemBase编号: 657430
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCC3CC3)CCN([C@@H]2C1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCc1ccccc1)CCC1CC1
• InChI: InChI=1S/C20H28N2O3S/c23-20(9-8-17-6-7-17)22-13-12-21(11-10-16-4-2-1-3-5-16)18-14-26(24,25)15-19(18)22/h1-5,17-19H,6-15H2/t18-,19+/m1/s1
• InChIKey: IFZXRMBCRSIPLB-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-cyclopropylpropanoyl)-4-(2-phenylethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-cyclopropylpropanoyl)-4-(2-phenylethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-cyclopropylpropanoyl)-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): 1.2093636
• LogD (pH = 7.4): 1.4656968
• Log P: 1.470175
• 摩尔折射率: 101.1945 cm^3
• 极化性: 40.760044 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.95
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6