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

• ChemBase编号: 740887
• 分子式: C21H20BrN3O4
• 平均质量: 458.3052
• 单一同位素质量: 457.06371814
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(Br)ccc1)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C21H20BrN3O4/c22-14-3-1-2-13(9-14)19(27)23-15-10-18-20(28)24-17(21(29)25(18)11-15)8-12-4-6-16(26)7-5-12/h1-7,9,15,17-18,26H,8,10-11H2,(H,23,27)(H,24,28)/t15-,17+,18-/m0/s1
• InChIKey: STOFJVHLNYLTIF-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]-3-bromobenzamide
• IUPAC传统名: N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-bromobenzamide
• 别名: 3-bromo-N-[(3R,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

理论计算性质

JChem

• Acid pKa: 9.414424
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7395312
• LogD (pH = 7.4): 1.7355072
• Log P: 1.7395829
• 摩尔折射率: 109.5963 cm^3
• 极化性: 41.923523 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 2.2
• LOG S: -2.85
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4