3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-(4-fluorophenyl)urea

• ChemBase编号: 709157
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(F)cc1)CCC3
• Canonical SMILES: O=C(Nc1ccc(cc1)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C17H19FN4O3/c18-10-3-5-11(6-4-10)19-17(25)20-12-8-14-16(24)21-7-1-2-13(21)15(23)22(14)9-12/h3-6,12-14H,1-2,7-9H2,(H2,19,20,25)/t12-,13+,14-/m0/s1
• InChIKey: AMJBUPPOHUQGQT-MJBXVCDLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-(4-fluorophenyl)urea
• IUPAC传统名: 3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-(4-fluorophenyl)urea
• 别名: N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-N'-(4-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 13.855097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08696126
• LogD (pH = 7.4): 0.08696112
• Log P: 0.08696127
• 摩尔折射率: 87.7404 cm^3
• 极化性: 32.950397 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.07
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2