4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 854884
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: N1(C(=O)c2[nH]c(=O)[nH]c2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H21FN4O2/c20-13-3-1-11(2-4-13)14-10-24(18(25)15-9-21-19(26)22-15)16-12-5-7-23(8-6-12)17(14)16/h1-4,9,12,14,16-17H,5-8,10H2,(H2,21,22,26)/t14-,16+,17+/m0/s1
• InChIKey: SXWJRBBPSNRQPZ-USXIJHARSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,3-dihydroimidazol-2-one
• 别名: 4-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.163395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5849409
• LogD (pH = 7.4): 0.18006487
• Log P: 0.7072496
• 摩尔折射率: 94.5302 cm^3
• 极化性: 35.89725 Å^3
• 极化表面积: 64.68 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: 2.58
• LOG S: -4.0
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 2