(4aR,7aS)-1-(2-methoxyacetyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 465436
• 分子式: C20H34N2O4S
• 平均质量: 398.55996
• 单一同位素质量: 398.22392858
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)CCC1=C(CCCC1(C)C)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C20H34N2O4S/c1-15-6-5-8-20(2,3)16(15)7-9-21-10-11-22(19(23)12-26-4)18-14-27(24,25)13-17(18)21/h17-18H,5-14H2,1-4H3/t17-,18+/m0/s1
• InChIKey: VYOANGGKDWPVSH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766752
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1614217
• LogD (pH = 7.4): 0.75898206
• Log P: 0.775699
• 摩尔折射率: 106.2837 cm^3
• 极化性: 42.75738 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.97
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5