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

• ChemBase编号: 849617
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1C)F)CCC3
• Canonical SMILES: O=C(Nc1cc(F)ccc1C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C18H21FN4O3/c1-10-4-5-11(19)7-13(10)21-18(26)20-12-8-15-17(25)22-6-2-3-14(22)16(24)23(15)9-12/h4-5,7,12,14-15H,2-3,6,8-9H2,1H3,(H2,20,21,26)/t12-,14+,15-/m0/s1
• InChIKey: YDKHBKDFCBNGAF-CFVMTHIKSA-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-(5-fluoro-2-methylphenyl)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-(5-fluoro-2-methylphenyl)urea
• 别名: N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-N'-(5-fluoro-2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.10449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6003826
• LogD (pH = 7.4): 0.60038185
• Log P: 0.6003827
• 摩尔折射率: 92.7816 cm^3
• 极化性: 34.70252 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: 1.34
• LOG S: -2.47
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2