(4aS,7aR)-1-[2-(2,5-dimethylphenyl)acetyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 717502
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c(ccc(c3)C)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cc(C)ccc1C)C
• InChI: InChI=1S/C21H30N2O3S/c1-15(2)7-8-22-9-10-23(20-14-27(25,26)13-19(20)22)21(24)12-18-11-16(3)5-6-17(18)4/h5-7,11,19-20H,8-10,12-14H2,1-4H3/t19-,20+/m1/s1
• InChIKey: ANJFISOEOWWJMN-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)acetyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2,5-dimethylphenyl)acetyl]-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 摩尔折射率: 109.1741 cm^3
• 极化性: 43.004364 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.141106
• LogD (pH = 7.4): 2.2646766
• Log P: 2.266503

Provided by Chembridge

• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.05