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

• ChemBase编号: 453073
• 分子式: C17H19F3N4O3
• 平均质量: 384.3529696
• 单一同位素质量: 384.14092515
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(C(F)(F)F)cccc1)CC
• Canonical SMILES: CC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O3/c1-2-11-15(26)24-8-9(7-13(24)14(25)22-11)21-16(27)23-12-6-4-3-5-10(12)17(18,19)20/h3-6,9,11,13H,2,7-8H2,1H3,(H,22,25)(H2,21,23,27)/t9-,11-,13-/m0/s1
• InChIKey: INTQAWONNRHBSB-GAFUQQFSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.042942
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0719537
• LogD (pH = 7.4): 1.0710899
• Log P: 1.0719646
• 摩尔折射率: 90.3326 cm^3
• 极化性: 33.345337 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.63
• LOG S: -3.12
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2