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

• ChemBase编号: 501161
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)O)OC)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C18H24N2O5S/c1-25-17-8-13(4-5-16(17)21)18(22)20-7-6-19(9-12-2-3-12)14-10-26(23,24)11-15(14)20/h4-5,8,12,14-15,21H,2-3,6-7,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: ZZXHQDFZEAVLLG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(4-hydroxy-3-methoxybenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(4-hydroxy-3-methoxybenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.940786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09609807
• LogD (pH = 7.4): 0.19960321
• Log P: 0.21758945
• 摩尔折射率: 96.3082 cm^3
• 极化性: 38.2853 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: 0.59
• LOG S: -2.48
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4