(2R,3R,6R)-5-[(3-fluoropyridin-2-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 865140
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1ncccc1F
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ncccc1F
• InChI: InChI=1S/C22H26FN3O/c1-27-17-6-4-15(5-7-17)18-13-26(14-20-19(23)3-2-10-24-20)21-16-8-11-25(12-9-16)22(18)21/h2-7,10,16,18,21-22H,8-9,11-14H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: YHEOIHNODOPDSU-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(3-fluoropyridin-2-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(3-fluoropyridin-2-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(3-fluoropyridin-2-yl)methyl]-3-(4-methoxyphenyl)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): -0.48016015
• LogD (pH = 7.4): 1.2109025
• Log P: 2.7004511
• 摩尔折射率: 103.6495 cm^3
• 极化性: 40.390617 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.7
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4