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

• ChemBase编号: 357302
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCC3CC3)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1)CCC1CC1
• InChI: InChI=1S/C18H25N3O3S/c22-18(4-3-14-1-2-14)21-10-9-20(11-15-5-7-19-8-6-15)16-12-25(23,24)13-17(16)21/h5-8,14,16-17H,1-4,9-13H2/t16-,17+/m1/s1
• InChIKey: XONXNZKBMIQSOZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-cyclopropylpropanoyl)-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-cyclopropylpropanoyl)-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-cyclopropylpropanoyl)-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): -0.10582017
• LogD (pH = 7.4): -0.037107464
• Log P: -0.03615861
• 摩尔折射率: 94.2826 cm^3
• 极化性: 38.112186 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: 0.52
• LOG S: -0.99
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5