4-fluorophenyl (3R,9R)-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate

• ChemBase编号: 725243
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: [C@H]12N(C(=O)[C@@H]3N(C1=O)CCC3)CCN(C(=O)Oc1ccc(F)cc1)C2
• Canonical SMILES: Fc1ccc(cc1)OC(=O)N1CCN2[C@H](C1)C(=O)N1[C@@H](C2=O)CCC1
• InChI: InChI=1S/C17H18FN3O4/c18-11-3-5-12(6-4-11)25-17(24)19-8-9-21-14(10-19)16(23)20-7-1-2-13(20)15(21)22/h3-6,13-14H,1-2,7-10H2/t13-,14-/m1/s1
• InChIKey: MJEAIJGOWQJLHY-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluorophenyl (3R,9R)-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxylate
• IUPAC传统名: 4-fluorophenyl (3R,9R)-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxylate
• 别名: 4-fluorophenyl (6aR,11aR)-6,11-dioxooctahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-2(1H)-carboxylate

理论计算性质

JChem

• Acid pKa: 17.265318
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5604611
• LogD (pH = 7.4): 0.5604611
• Log P: 0.5604611
• 摩尔折射率: 84.3709 cm^3
• 极化性: 32.5276 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.15
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2