(3S,7S,8aS)-7-{[(2-fluorophenyl)methyl]amino}-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 611972
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(F)cccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccccc1F
• InChI: InChI=1S/C21H22FN3O3/c22-17-4-2-1-3-14(17)11-23-15-10-19-20(27)24-18(21(28)25(19)12-15)9-13-5-7-16(26)8-6-13/h1-8,15,18-19,23,26H,9-12H2,(H,24,27)/t15-,18-,19-/m0/s1
• InChIKey: JENOQCTWUDDCFF-SNRMKQJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-7-{[(2-fluorophenyl)methyl]amino}-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-7-{[(2-fluorophenyl)methyl]amino}-3-[(4-hydroxyphenyl)methyl]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-7-[(2-fluorobenzyl)amino]-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 9.475494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.95498973
• LogD (pH = 7.4): 0.77362007
• Log P: 1.410104
• 摩尔折射率: 101.4628 cm^3
• 极化性: 39.26902 Å^3
• 极化表面积: 81.67 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: 1.9
• LOG S: -1.42
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5