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

• ChemBase编号: 755374
• 分子式: C22H20F3N3O4
• 平均质量: 447.4071096
• 单一同位素质量: 447.1405908
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H20F3N3O4/c23-22(24,25)14-5-3-13(4-6-14)19(30)26-15-10-18-20(31)27-17(21(32)28(18)11-15)9-12-1-7-16(29)8-2-12/h1-8,15,17-18,29H,9-11H2,(H,26,30)(H,27,31)/t15-,17+,18-/m0/s1
• InChIKey: CNRYNJGKDDVSTP-JQHSSLGASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.477805
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8486334
• LogD (pH = 7.4): 1.8451062
• Log P: 1.8486787
• 摩尔折射率: 107.9472 cm^3
• 极化性: 40.265205 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 2.37
• LOG S: -3.43
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4