(4aS,7aR)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 681832
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3oc(cc3)CO)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(o1)CO
• InChI: InChI=1S/C15H22N2O5S/c1-2-5-16-6-7-17(13-10-23(20,21)9-12(13)16)15(19)14-4-3-11(8-18)22-14/h3-4,12-13,18H,2,5-10H2,1H3/t12-,13+/m1/s1
• InChIKey: GHTKFEVMJXYSLS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[5-(hydroxymethyl)furan-2-carbonyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (5-{[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.640338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1509224
• LogD (pH = 7.4): -1.0116224
• Log P: -1.0095229
• 摩尔折射率: 84.279 cm^3
• 极化性: 33.426132 Å^3
• 极化表面积: 91.06 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: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.63
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4