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

• ChemBase编号: 666033
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2/c1-28-19-12-16(6-9-24-19)22(27)26-13-18(14-2-4-17(23)5-3-14)21-20(26)15-7-10-25(21)11-8-15/h2-6,9,12,15,18,20-21H,7-8,10-11,13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: DRNJIUQXCPNCAT-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19120805
• LogD (pH = 7.4): 1.9427345
• Log P: 2.5700324
• 摩尔折射率: 104.8143 cm^3
• 极化性: 39.959877 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 3.0
• LOG S: -4.54
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3