(4aR,7aS)-1-(2-hydroxyethyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 402202
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(no1)c1ccccc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H23N3O4S/c22-9-8-20-6-7-21(18-13-26(23,24)12-17(18)20)11-15-10-16(19-25-15)14-4-2-1-3-5-14/h1-5,10,17-18,22H,6-9,11-13H2/t17-,18+/m1/s1
• InChIKey: JZBWLMOLADBZRI-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-[(3-phenylisoxazol-5-yl)methyl]hexahydrothieno[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): -0.24728352
• LogD (pH = 7.4): 0.16046038
• Log P: 0.1691733
• 摩尔折射率: 97.969 cm^3
• 极化性: 40.227436 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.46
• LOG S: -0.55
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5