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

• ChemBase编号: 539723
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)OC)O)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C19H26N2O5S/c1-13(2)6-7-20-8-9-21(16-12-27(24,25)11-15(16)20)19(23)14-4-5-18(26-3)17(22)10-14/h4-6,10,15-16,22H,7-9,11-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: LAFJTWJFWQQZRP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxy-4-methoxybenzoyl)-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-4-methoxybenzoyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-methoxy-5-{[(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: 9.266277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7101198
• LogD (pH = 7.4): 0.7912054
• Log P: 0.79825824
• 摩尔折射率: 103.4844 cm^3
• 极化性: 40.586575 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.43
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4