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

• ChemBase编号: 676884
• 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)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C25H25FN4O3S/c1-33-19-8-2-15(3-9-19)10-20-25(32)30-13-18(11-22(30)24(31)29-20)27-12-23-28-21(14-34-23)16-4-6-17(26)7-5-16/h2-9,14,18,20,22,27H,10-13H2,1H3,(H,29,31)/t18-,20-,22-/m0/s1
• InChIKey: IGYJWOCRFDXHDP-VCOUNFBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.893255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.640398
• LogD (pH = 7.4): 2.2169654
• Log P: 2.5084937
• 摩尔折射率: 125.2447 cm^3
• 极化性: 49.890854 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.12
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6