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

• ChemBase编号: 541644
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cnccc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O/c25-18-5-1-4-17(11-18)19-14-24(13-15-3-2-8-22-12-15)20-16-6-9-23(10-7-16)21(19)20/h1-5,8,11-12,16,19-21,25H,6-7,9-10,13-14H2/t19-,20+,21+/m0/s1
• InChIKey: WLBFDDDPJFGWAG-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.19691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2587248
• LogD (pH = 7.4): 0.10975257
• Log P: 1.8730854
• 摩尔折射率: 99.473 cm^3
• 极化性: 38.84447 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: 1.45
• LOG S: 0.004
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3