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

• ChemBase编号: 748372
• 分子式: C19H24F3N5O3
• 平均质量: 427.4207696
• 单一同位素质量: 427.18312431
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(C(F)(F)F)ccc1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N5O3/c20-19(21,22)11-4-3-5-12(8-11)24-18(30)25-13-9-15-16(28)26-14(6-1-2-7-23)17(29)27(15)10-13/h3-5,8,13-15H,1-2,6-7,9-10,23H2,(H,26,28)(H2,24,25,30)/t13-,14-,15-/m0/s1
• InChIKey: KOUVLFSIQUOGMX-KKUMJFAQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.132225
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.606151
• LogD (pH = 7.4): -2.1779382
• Log P: 0.105658635
• 摩尔折射率: 103.1208 cm^3
• 极化性: 38.48668 Å^3
• 极化表面积: 116.56 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: 4
• 质子供体: 4
• Log P: 1.68
• LOG S: -2.11
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 6