3-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-fluoro-2-methylphenyl)urea

• ChemBase编号: 352969
• 分子式: C22H22ClFN4O3
• 平均质量: 444.8864832
• 单一同位素质量: 444.13644648
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1C)F)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Nc1cc(F)ccc1C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClFN4O3/c1-12-2-7-15(24)9-17(12)27-22(31)25-16-10-19-20(29)26-18(21(30)28(19)11-16)8-13-3-5-14(23)6-4-13/h2-7,9,16,18-19H,8,10-11H2,1H3,(H,26,29)(H2,25,27,31)/t16-,18-,19-/m0/s1
• InChIKey: BVJKEKFBYVJVHY-WDSOQIARSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-fluoro-2-methylphenyl)urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-fluoro-2-methylphenyl)urea
• 别名: N-[(3S,7S,8aS)-3-(4-chlorobenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(5-fluoro-2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 9.916001
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5880733
• LogD (pH = 7.4): 2.5869174
• Log P: 2.588088
• 摩尔折射率: 114.5163 cm^3
• 极化性: 43.186203 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: 3.08
• LOG S: -4.07
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4