(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 512568
• 分子式: C24H24N4O3S
• 平均质量: 448.53736
• 单一同位素质量: 448.15691165
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1nc(cs1)c1ccccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H24N4O3S/c29-18-8-6-15(7-9-18)10-19-24(31)28-13-17(11-21(28)23(30)27-19)25-12-22-26-20(14-32-22)16-4-2-1-3-5-16/h1-9,14,17,19,21,25,29H,10-13H2,(H,27,30)/t17-,19-,21-/m0/s1
• InChIKey: DGENOYKGQFWVBH-CUWPLCDZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-3-(4-hydroxybenzyl)-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 9.487816
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.35714215
• LogD (pH = 7.4): 1.9278427
• Log P: 2.2198977
• 摩尔折射率: 120.546 cm^3
• 极化性: 48.306675 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.2
• LOG S: -2.66
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6