(4aS,7aR)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 522533
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)COC)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C18H26N2O5S/c1-13(2)6-7-19-8-9-20(16-12-26(22,23)11-15(16)19)18(21)17-5-4-14(25-17)10-24-3/h4-6,15-16H,7-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: FTXZGHMNJFAEGF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[5-(methoxymethyl)furan-2-carbonyl]-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-[5-(methoxymethyl)furan-2-carbonyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[5-(methoxymethyl)-2-furoyl]-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): 0.06634168
• LogD (pH = 7.4): 0.114864305
• Log P: 0.11551936
• 摩尔折射率: 98.8758 cm^3
• 极化性: 38.731747 Å^3
• 极化表面积: 80.06 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: 1.33
• LOG S: -3.12
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 5