(4aS,7aR)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 765280
• 分子式: C18H30N2O4S
• 平均质量: 370.5068
• 单一同位素质量: 370.19262845
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3(COC)CCC3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C18H30N2O4S/c1-14(2)5-8-19-9-10-20(16-12-25(22,23)11-15(16)19)17(21)18(13-24-3)6-4-7-18/h5,15-16H,4,6-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: IKYJHAZXCQOBJD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-(3-methyl-2-buten-1-yl)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): 0.45251918
• LogD (pH = 7.4): 0.5467117
• Log P: 0.54805493
• 摩尔折射率: 97.3969 cm^3
• 极化性: 39.08518 Å^3
• 极化表面积: 66.92 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: 1.47
• LOG S: -3.16
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5