N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 659604
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Cc1c2c(oc1)c(c(cc2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C20H23N3O4/c1-10-4-11(2)18-13(9-27-19(18)12(10)3)5-16(24)22-14-6-15-20(26)21-7-17(25)23(15)8-14/h4,9,14-15H,5-8H2,1-3H3,(H,21,26)(H,22,24)/t14-,15+/m1/s1
• InChIKey: NOAFXVUNZAMYNA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.054976
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.72885686
• LogD (pH = 7.4): 0.72877276
• Log P: 0.72885793
• 摩尔折射率: 98.8958 cm^3
• 极化性: 38.751827 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 3