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

• ChemBase编号: 655194
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CC(C)C)CCN2C(=O)Cc2cc(O)ccc2)C1
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cccc(c1)O)C
• InChI: InChI=1S/C19H26N2O5S/c1-13(2)8-18(23)20-6-7-21(17-12-27(25,26)11-16(17)20)19(24)10-14-4-3-5-15(22)9-14/h3-5,9,13,16-17,22H,6-8,10-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: RUERQDWJSYRAHB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3-hydroxyphenyl)acetyl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3-hydroxyphenyl)acetyl]-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{2-[(4aS*,7aR*)-4-(3-methylbutanoyl)-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): 0.23381653
• LogD (pH = 7.4): 0.22992964
• Log P: 0.23386677
• 摩尔折射率: 100.0021 cm^3
• 极化性: 40.068386 Å^3
• 极化表面积: 94.99 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: 1
• Log P: 0.77
• LOG S: -2.15
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4