(4aS,7aR)-1-[(4-acetylphenyl)methyl]-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 530812
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc(C(=O)C)cc1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H26N2O4S/c1-14(21)16-5-3-15(4-6-16)11-20-8-7-19(9-10-24-2)17-12-25(22,23)13-18(17)20/h3-6,17-18H,7-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: YDFUIFICGUYFDO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-acetylphenyl)methyl]-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-acetylphenyl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 1-(4-{[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.086912
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.20834434
• LogD (pH = 7.4): 0.047850095
• Log P: 0.05232512
• 摩尔折射率: 97.0393 cm^3
• 极化性: 38.949852 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.46
• LOG S: -0.47
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6