N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide

• ChemBase编号: 839173
• 分子式: C22H18ClF4N3O3
• 平均质量: 483.8432328
• 单一同位素质量: 483.09728201
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(C(F)(F)F)c(cc1)F)C2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C22H18ClF4N3O3/c23-13-4-1-11(2-5-13)7-17-21(33)30-10-14(9-18(30)20(32)29-17)28-19(31)12-3-6-16(24)15(8-12)22(25,26)27/h1-6,8,14,17-18H,7,9-10H2,(H,28,31)(H,29,32)/t14-,17-,18-/m0/s1
• InChIKey: GYSQCFPDIRTYDV-WBAXXEDZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.003461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8988698
• LogD (pH = 7.4): 2.8895333
• Log P: 2.8989906
• 摩尔折射率: 110.9875 cm^3
• 极化性: 41.36477 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 3.96
• LOG S: -4.9
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4