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

• ChemBase编号: 778307
• 分子式: C16H25N3O4S2
• 平均质量: 387.5174
• 单一同位素质量: 387.1286483
• SMILES: S1(=O)(=O)C[C@@H]2N(S(=O)(=O)CCCC)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: CCCCS(=O)(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C16H25N3O4S2/c1-2-3-9-25(22,23)19-8-7-18(11-14-5-4-6-17-10-14)15-12-24(20,21)13-16(15)19/h4-6,10,15-16H,2-3,7-9,11-13H2,1H3/t15-,16+/m1/s1
• InChIKey: HPEMOMNPIQODBH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(butane-1-sulfonyl)-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(butane-1-sulfonyl)-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(butylsulfonyl)-4-(3-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4977804
• LogD (pH = 7.4): -0.47825274
• Log P: -0.47799793
• 摩尔折射率: 95.3057 cm^3
• 极化性: 39.29879 Å^3
• 极化表面积: 87.65 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: 6
• 质子供体: 0
• Log P: 0.78
• LOG S: -0.38
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5