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

• ChemBase编号: 482364
• 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)NCc1cc(F)ccc1)CCC3
• Canonical SMILES: O=C(N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1)NCc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O3/c19-12-4-1-3-11(7-12)9-20-18(26)21-13-8-15-17(25)22-6-2-5-14(22)16(24)23(15)10-13/h1,3-4,7,13-15H,2,5-6,8-10H2,(H2,20,21,26)/t13-,14-,15-/m0/s1
• InChIKey: FTTIFTJDHJTUIA-KKUMJFAQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.039807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2061341
• LogD (pH = 7.4): -0.20613416
• Log P: -0.20613407
• 摩尔折射率: 90.7946 cm^3
• 极化性: 34.783466 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.2
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3