(4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 469825
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(c(c3)C)O)C)CCN2CC2CC2)C1
• Canonical SMILES: Oc1c(C)cc(cc1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H28N2O3S/c1-13-7-16(8-14(2)19(13)22)10-21-6-5-20(9-15-3-4-15)17-11-25(23,24)12-18(17)21/h7-8,15,17-18,22H,3-6,9-12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: HXXMKZDGXBMSBN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.209528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7011955
• LogD (pH = 7.4): 1.9419523
• Log P: 2.045508
• 摩尔折射率: 99.5983 cm^3
• 极化性: 39.75918 Å^3
• 极化表面积: 60.85 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: 1.43
• LOG S: -1.49
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4