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

• ChemBase编号: 725183
• 分子式: C25H25FN4O3S
• 平均质量: 480.5544032
• 单一同位素质量: 480.1631399
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1nc(cs1)c1ccc(cc1)F)COCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C25H25FN4O3S/c26-18-8-6-17(7-9-18)21-15-34-23(28-21)11-27-19-10-22-24(31)29-20(25(32)30(22)12-19)14-33-13-16-4-2-1-3-5-16/h1-9,15,19-20,22,27H,10-14H2,(H,29,31)/t19-,20-,22-/m0/s1
• InChIKey: QDMSLOVYKDPVHZ-ONTIZHBOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.731219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4624403
• LogD (pH = 7.4): 2.038928
• Log P: 2.3305283
• 摩尔折射率: 125.07 cm^3
• 极化性: 49.90395 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.52
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8