(3S,7S,8aS)-7-{[(2,4-difluorophenyl)methyl]amino}-3-(1H-indol-3-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 448538
• 分子式: C23H22F2N4O2
• 平均质量: 424.4431864
• 单一同位素质量: 424.1710824
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(cc(cc1)F)F)Cc1c[nH]c2c1cccc2
• Canonical SMILES: Fc1ccc(c(c1)F)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22F2N4O2/c24-15-6-5-13(18(25)8-15)10-26-16-9-21-22(30)28-20(23(31)29(21)12-16)7-14-11-27-19-4-2-1-3-17(14)19/h1-6,8,11,16,20-21,26-27H,7,9-10,12H2,(H,28,30)/t16-,20-,21-/m0/s1
• InChIKey: OMKIHCCQFUNPMU-NDXORKPFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-7-{[(2,4-difluorophenyl)methyl]amino}-3-(1H-indol-3-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-7-{[(2,4-difluorophenyl)methyl]amino}-3-(1H-indol-3-ylmethyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-7-[(2,4-difluorobenzyl)amino]-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.27643
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.26929596
• LogD (pH = 7.4): 1.4616097
• Log P: 2.1425939
• 摩尔折射率: 110.7848 cm^3
• 极化性: 43.507217 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 2.7
• LOG S: -2.57
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5