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

• ChemBase编号: 687370
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(O)ccc3)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C19H26N2O4S/c1-13(2)7-8-20-9-10-21(17-12-26(24,25)11-16(17)20)19(23)15-5-4-6-18(22)14(15)3/h4-7,16-17,22H,8-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: MSGMQWMGTDVNRA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxy-2-methylbenzoyl)-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-(3-hydroxy-2-methylbenzoyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-methyl-3-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.276031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3782483
• LogD (pH = 7.4): 1.4623733
• Log P: 1.4693509
• 摩尔折射率: 102.0624 cm^3
• 极化性: 39.809887 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.86
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3