(4aS,7aR)-1-(4-methoxy-3-methylbenzoyl)-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 622255
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)OC)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-13(2)10-20-7-8-21(17-12-26(23,24)11-16(17)20)19(22)15-5-6-18(25-4)14(3)9-15/h5-6,9,13,16-17H,7-8,10-12H2,1-4H3/t16-,17+/m1/s1
• InChIKey: DTGRSTKHUSBYPA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-methoxy-3-methylbenzoyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-methoxy-3-methylbenzoyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-isobutyl-4-(4-methoxy-3-methylbenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0718002
• LogD (pH = 7.4): 1.4892617
• Log P: 1.4983021
• 摩尔折射率: 101.1707 cm^3
• 极化性: 40.12384 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.77
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4