(4aS,7aR)-1-[2-(3-hydroxyphenyl)acetyl]-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 386792
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)C(=O)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C18H24N2O5S/c1-12(2)18(23)20-7-6-19(15-10-26(24,25)11-16(15)20)17(22)9-13-4-3-5-14(21)8-13/h3-5,8,12,15-16,21H,6-7,9-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: MGRQGSNLTDWCEP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3-hydroxyphenyl)acetyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3-hydroxyphenyl)acetyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{2-[(4aS*,7aR*)-4-isobutyryl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.43806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.045215026
• LogD (pH = 7.4): 0.041328162
• Log P: 0.045265287
• 摩尔折射率: 95.427 cm^3
• 极化性: 38.237217 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.91
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3