{2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}urea

• ChemBase编号: 528587
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CNC(=O)N
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O2/c19-13-3-1-11(2-4-13)14-10-23(15(24)9-21-18(20)25)16-12-5-7-22(8-6-12)17(14)16/h1-4,12,14,16-17H,5-10H2,(H3,20,21,25)/t14-,16+,17+/m0/s1
• InChIKey: ZHFDGLVNHNUUQW-USXIJHARSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethylurea
• 别名: N-{2-[(2R*,3R*,6R*)-3-(4-fluorophenyl)-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: 14.623499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5193887
• LogD (pH = 7.4): -0.7465432
• Log P: 0.057915367
• 摩尔折射率: 91.0042 cm^3
• 极化性: 35.02858 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: 0.99
• LOG S: -2.57
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3