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

• ChemBase编号: 666315
• 分子式: C19H32N2O3S
• 平均质量: 368.53398
• 单一同位素质量: 368.21336389
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)CCC1=C(CCCC1(C)C)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C19H32N2O3S/c1-14-6-5-8-19(3,4)16(14)7-9-20-10-11-21(15(2)22)18-13-25(23,24)12-17(18)20/h17-18H,5-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: WKBCDLLWGBVEID-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-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-acetyl-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-acetyl-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2426018
• LogD (pH = 7.4): 0.92795765
• Log P: 0.9498205
• 摩尔折射率: 99.8303 cm^3
• 极化性: 40.21072 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.89
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3