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

• ChemBase编号: 647301
• 分子式: C20H27FN2O3S
• 平均质量: 394.5033832
• 单一同位素质量: 394.17264195
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc(c(cc3)F)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc(c(c1)C)F)C
• InChI: InChI=1S/C20H27FN2O3S/c1-14(2)6-7-22-8-9-23(19-13-27(25,26)12-18(19)22)20(24)11-16-4-5-17(21)15(3)10-16/h4-6,10,18-19H,7-9,11-13H2,1-3H3/t18-,19+/m1/s1
• InChIKey: XYCPXMGUHDMNGZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(4-fluoro-3-methylphenyl)acetyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(4-fluoro-3-methylphenyl)acetyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-fluoro-3-methylphenyl)acetyl]-4-(3-methyl-2-buten-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): 1.7709103
• LogD (pH = 7.4): 1.8939658
• Log P: 1.8957835
• 摩尔折射率: 104.3493 cm^3
• 极化性: 40.926353 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: 3.11
• LOG S: -4.73
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4