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

• ChemBase编号: 553598
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H25N3O3/c1-28-19-12-16(5-8-23-19)22(27)25-13-18(15-3-2-4-17(26)11-15)21-20(25)14-6-9-24(21)10-7-14/h2-5,8,11-12,14,18,20-21,26H,6-7,9-10,13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: FRSMUQCPDQZNIY-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4573145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1889095
• LogD (pH = 7.4): 1.5460867
• Log P: 1.9629235
• 摩尔折射率: 106.5788 cm^3
• 极化性: 40.899246 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.28
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3