(2R,3R,6R)-5-(3-fluoropyridine-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 497840
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccncc1F
• InChI: InChI=1S/C22H24FN3O/c1-14-2-4-15(5-3-14)18-13-26(22(27)17-6-9-24-12-19(17)23)20-16-7-10-25(11-8-16)21(18)20/h2-6,9,12,16,18,20-21H,7-8,10-11,13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: VUVITAPPNKUMBH-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(3-fluoropyridine-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(3-fluoropyridine-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(3-fluoroisonicotinoyl)-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10315493
• LogD (pH = 7.4): 1.8742052
• Log P: 2.6466675
• 摩尔折射率: 103.0788 cm^3
• 极化性: 39.190018 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.78
• LOG S: -3.38
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2