2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 672722
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: N1(c2c(C(=O)O)ccc(n2)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)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C22H24FN3O2/c1-13-2-7-17(22(27)28)21(24-13)26-12-18(14-3-5-16(23)6-4-14)20-19(26)15-8-10-25(20)11-9-15/h2-7,15,18-20H,8-12H2,1H3,(H,27,28)/t18-,19+,20+/m0/s1
• InChIKey: GFITUEZMRHKVDC-XUVXKRRUSA-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]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4483876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03432926
• LogD (pH = 7.4): 0.57600534
• Log P: 0.564529
• 摩尔折射率: 105.7556 cm^3
• 极化性: 39.76284 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.61
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3