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

• ChemBase编号: 688266
• 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)CCc3ccc(cc3)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C21H30N2O3S/c1-16(2)10-11-22-12-13-23(20-15-27(25,26)14-19(20)22)21(24)9-8-18-6-4-17(3)5-7-18/h4-7,10,19-20H,8-9,11-15H2,1-3H3/t19-,20+/m1/s1
• InChIKey: LFKQKJVLHLPBDT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[3-(4-methylphenyl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[3-(4-methylphenyl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[3-(4-methylphenyl)propanoyl]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): 2.0785062
• LogD (pH = 7.4): 2.1959276
• Log P: 2.1976502
• 摩尔折射率: 108.7339 cm^3
• 极化性: 43.08278 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.1
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5