3-[(2R,3R,6R)-5-(4-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 557343
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2c(ccnc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnccc1C
• InChI: InChI=1S/C22H25N3O2/c1-14-5-8-23-12-18(14)22(27)25-13-19(16-3-2-4-17(26)11-16)21-20(25)15-6-9-24(21)10-7-15/h2-5,8,11-12,15,19-21,26H,6-7,9-10,13H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: OEGZDOMDYLSVMJ-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.457609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15048409
• LogD (pH = 7.4): 1.613927
• Log P: 2.0388017
• 摩尔折射率: 104.8433 cm^3
• 极化性: 40.137283 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.57
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2