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

• ChemBase编号: 590601
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2c(C3CC3)ocn2)[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)c1ncoc1C1CC1
• InChI: InChI=1S/C22H25N3O3/c26-16-3-1-2-15(10-16)17-11-25(19-13-6-8-24(9-7-13)20(17)19)22(27)18-21(14-4-5-14)28-12-23-18/h1-3,10,12-14,17,19-20,26H,4-9,11H2/t17-,19+,20+/m0/s1
• InChIKey: LUHDYESRFQTXSG-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4534645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27920902
• LogD (pH = 7.4): 1.4078351
• Log P: 1.7048526
• 摩尔折射率: 104.6395 cm^3
• 极化性: 39.99604 Å^3
• 极化表面积: 69.81 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: 1.18
• LOG S: -2.39
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3