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

• ChemBase编号: 672339
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(O)ccc3)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C18H24N2O4S/c1-12-14(3-2-4-17(12)21)18(22)20-8-7-19(9-13-5-6-13)15-10-25(23,24)11-16(15)20/h2-4,13,15-16,21H,5-11H2,1H3/t15-,16+/m1/s1
• InChIKey: SMWFQBWPBNSSNV-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.276094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56616694
• LogD (pH = 7.4): 0.8769989
• Log P: 0.8886821
• 摩尔折射率: 94.8862 cm^3
• 极化性: 37.501183 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: 0.72
• LOG S: -1.89
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3