3-[(2R,3R,6R)-5-[(3-fluoro-4-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 475282
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cc(c(cc1)C)F
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C23H27FN2O/c1-15-5-6-16(11-21(15)24)13-26-14-20(18-3-2-4-19(27)12-18)23-22(26)17-7-9-25(23)10-8-17/h2-6,11-12,17,20,22-23,27H,7-10,13-14H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: MPJMKVJSQXDVPF-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-[(3-fluoro-4-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-[(3-fluoro-4-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-[(3R*,3aR*,7aR*)-1-(3-fluoro-4-methylbenzyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 10.184304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6069177
• LogD (pH = 7.4): 2.017774
• Log P: 3.7581909
• 摩尔折射率: 106.8875 cm^3
• 极化性: 41.1436 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.23
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3