(4aS,7aR)-1-(3-phenylpropanoyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 596969
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3ccccc3)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)CCc1ccccc1
• InChI: InChI=1S/C21H25N3O3S/c25-21(7-6-17-4-2-1-3-5-17)24-13-12-23(14-18-8-10-22-11-9-18)19-15-28(26,27)16-20(19)24/h1-5,8-11,19-20H,6-7,12-16H2/t19-,20+/m1/s1
• InChIKey: WHQFGITYPMNINP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-phenylpropanoyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-phenylpropanoyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-phenylpropanoyl)-4-(4-pyridinylmethyl)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): 0.7601224
• LogD (pH = 7.4): 0.82883465
• Log P: 0.8297835
• 摩尔折射率: 107.0302 cm^3
• 极化性: 42.89032 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: 1.31
• LOG S: -1.93
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5