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

• ChemBase编号: 794603
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1nc(ccc1)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H27N3O/c1-15-4-2-6-18(23-15)13-25-14-20(17-5-3-7-19(26)12-17)22-21(25)16-8-10-24(22)11-9-16/h2-7,12,16,20-22,26H,8-11,13-14H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: ZJOOCXZALJWCON-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85868245
• LogD (pH = 7.4): 0.7995873
• Log P: 2.1917012
• 摩尔折射率: 103.5423 cm^3
• 极化性: 40.612144 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: 1.91
• LOG S: -0.49
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3