(4aR,7aS)-1-cyclobutanecarbonyl-4-(3,5-dimethylbenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 428340
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc(cc(c3)C)C)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N2O4S/c1-13-8-14(2)10-16(9-13)20(24)22-7-6-21(19(23)15-4-3-5-15)17-11-27(25,26)12-18(17)22/h8-10,15,17-18H,3-7,11-12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: NKWRAQVPKZIZHC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(3,5-dimethylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(3,5-dimethylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(3,5-dimethylbenzoyl)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): 1.3763499
• LogD (pH = 7.4): 1.3763508
• Log P: 1.3763508
• 摩尔折射率: 102.2759 cm^3
• 极化性: 40.187145 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.85
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2