(2R,3R,6R)-3-(4-fluorophenyl)-5-(4-methyl-1H-imidazole-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 754054
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: N1(C(=O)c2nc(c[nH]2)C)[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)c1[nH]cc(n1)C
• InChI: InChI=1S/C20H23FN4O/c1-12-10-22-19(23-12)20(26)25-11-16(13-2-4-15(21)5-3-13)18-17(25)14-6-8-24(18)9-7-14/h2-5,10,14,16-18H,6-9,11H2,1H3,(H,22,23)/t16-,17+,18+/m0/s1
• InChIKey: BJQCQAOHGJQZBT-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(4-methyl-1H-imidazole-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(4-methyl-1H-imidazole-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 11.233731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6300481
• LogD (pH = 7.4): 1.1210314
• Log P: 1.7413636
• 摩尔折射率: 97.218 cm^3
• 极化性: 36.93171 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.12
• LOG S: -3.6
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2