{2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}urea

• ChemBase编号: 708781
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CNC(=O)N
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C18H22F2N4O2/c19-13-3-1-2-11(15(13)20)12-9-24(14(25)8-22-18(21)26)16-10-4-6-23(7-5-10)17(12)16/h1-3,10,12,16-17H,4-9H2,(H3,21,22,26)/t12-,16+,17+/m0/s1
• InChIKey: HFQWFZPQDCPBQE-JCURWCKSSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethylurea
• 别名: N-{2-[(2R*,3R*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.679992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4385017
• LogD (pH = 7.4): 0.012241562
• Log P: 0.2006173
• 摩尔折射率: 91.2206 cm^3
• 极化性: 34.775146 Å^3
• 极化表面积: 78.67 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: 0.95
• LOG S: -2.67
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3