(4aR,7aS)-1-(cyclopropylmethyl)-4-phenylmethanesulfonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 669893
• 分子式: C17H24N2O4S2
• 平均质量: 384.51346
• 单一同位素质量: 384.11774926
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(CC3CC3)CC1)CS(=O)(=O)C2)Cc1ccccc1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2S(=O)(=O)Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C17H24N2O4S2/c20-24(21)12-16-17(13-24)19(9-8-18(16)10-14-6-7-14)25(22,23)11-15-4-2-1-3-5-15/h1-5,14,16-17H,6-13H2/t16-,17+/m1/s1
• InChIKey: BEPWPQNUAKUTOZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-phenylmethanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-phenylmethanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(benzylsulfonyl)-4-(cyclopropylmethyl)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): 0.05769817
• LogD (pH = 7.4): 0.19430098
• Log P: 0.19635275
• 摩尔折射率: 95.531 cm^3
• 极化性: 39.44855 Å^3
• 极化表面积: 74.76 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: 1.75
• LOG S: -2.49
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4