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

• ChemBase编号: 760943
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1ncccc1F
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ncccc1F
• InChI: InChI=1S/C21H24FN3O/c22-18-5-2-8-23-19(18)13-25-12-17(15-3-1-4-16(26)11-15)21-20(25)14-6-9-24(21)10-7-14/h1-5,8,11,14,17,20-21,26H,6-7,9-10,12-13H2/t17-,20+,21+/m0/s1
• InChIKey: FDDMECTWHPIMHZ-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.03764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49547338
• LogD (pH = 7.4): 1.2450153
• Log P: 2.3399372
• 摩尔折射率: 99.1672 cm^3
• 极化性: 38.478497 Å^3
• 极化表面积: 39.6 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: 1.49
• LOG S: -1.46
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3