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

• ChemBase编号: 470978
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H26N4O2/c1-23-19-12-16(5-8-24-19)22(28)26-13-18(15-3-2-4-17(27)11-15)21-20(26)14-6-9-25(21)10-7-14/h2-5,8,11-12,14,18,20-21,27H,6-7,9-10,13H2,1H3,(H,23,24)/t18-,20+,21+/m0/s1
• InChIKey: LHOFOQDZNJAXKU-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.459297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69108355
• LogD (pH = 7.4): 1.1212872
• Log P: 1.5882903
• 摩尔折射率: 110.3094 cm^3
• 极化性: 41.35549 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 1.66
• LOG S: -2.8
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3