3-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[3-(trifluoromethyl)phenyl]urea

• ChemBase编号: 819821
• 分子式: C24H22F3N5O3
• 平均质量: 485.4583896
• 单一同位素质量: 485.16747425
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(C(F)(F)F)ccc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22F3N5O3/c25-24(26,27)14-4-3-5-15(9-14)29-23(35)30-16-10-20-21(33)31-19(22(34)32(20)12-16)8-13-11-28-18-7-2-1-6-17(13)18/h1-7,9,11,16,19-20,28H,8,10,12H2,(H,31,33)(H2,29,30,35)/t16-,19-,20-/m0/s1
• InChIKey: OYNKXPHEMKXNCD-VDGAXYAQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[3-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-[3-(trifluoromethyl)phenyl]urea
• 别名: N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-[3-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.010418
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.3045294
• LogD (pH = 7.4): 2.3044362
• Log P: 2.3045306
• 摩尔折射率: 121.5141 cm^3
• 极化性: 46.05351 Å^3
• 极化表面积: 106.33 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: 4
• Log P: 3.39
• LOG S: -4.57
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 4