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

• ChemBase编号: 526794
• 分子式: C21H19F2N3O4
• 平均质量: 415.3900664
• 单一同位素质量: 415.13436254
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(c(F)ccc1)F)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(c1F)F
• InChI: InChI=1S/C21H19F2N3O4/c22-15-3-1-2-14(18(15)23)19(28)24-12-9-17-20(29)25-16(21(30)26(17)10-12)8-11-4-6-13(27)7-5-11/h1-7,12,16-17,27H,8-10H2,(H,24,28)(H,25,29)/t12-,16+,17-/m0/s1
• InChIKey: FKPMQRVBXOPIEA-VUCTXSBTSA-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]-2,3-difluorobenzamide
• IUPAC传统名: N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-difluorobenzamide
• 别名: 2,3-difluoro-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: 9.249002
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2561609
• LogD (pH = 7.4): 1.2504463
• Log P: 1.2562342
• 摩尔折射率: 102.4063 cm^3
• 极化性: 38.568115 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: 1.21
• LOG S: -2.61
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4