(4aR,7aS)-1-(2-hydroxyethyl)-4-(2-methyl-1,3-benzoxazole-6-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 850670
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4oc(nc4cc3)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C17H21N3O5S/c1-11-18-13-3-2-12(8-16(13)25-11)17(22)20-5-4-19(6-7-21)14-9-26(23,24)10-15(14)20/h2-3,8,14-15,21H,4-7,9-10H2,1H3/t14-,15+/m1/s1
• InChIKey: ZGIJLVSIHXUUDH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(2-methyl-1,3-benzoxazole-6-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(2-methyl-1,3-benzoxazole-6-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(2-methyl-1,3-benzoxazol-6-yl)carbonyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.373321
• LogD (pH = 7.4): -1.3228518
• Log P: -1.322169
• 摩尔折射率: 93.3202 cm^3
• 极化性: 38.081806 Å^3
• 极化表面积: 103.95 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: 7
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.46
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3