(4aR,7aS)-1-cyclobutanecarbonyl-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 587128
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)C/C(=C/c1ccccc1)/C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N2O3S/c1-16(12-17-6-3-2-4-7-17)13-22-10-11-23(21(24)18-8-5-9-18)20-15-27(25,26)14-19(20)22/h2-4,6-7,12,18-20H,5,8-11,13-15H2,1H3/b16-12+/t19-,20+/m0/s1
• InChIKey: CAGAWTQCGPKXID-XRHIAGSSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]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): 1.7441367
• LogD (pH = 7.4): 1.8447433
• Log P: 1.8461893
• 摩尔折射率: 106.465 cm^3
• 极化性: 42.505898 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.36
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4