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

• ChemBase编号: 582810
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1nocc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1nocc1
• InChI: InChI=1S/C19H21N3O3/c23-14-3-1-2-13(10-14)15-11-22(19(24)16-6-9-25-20-16)17-12-4-7-21(8-5-12)18(15)17/h1-3,6,9-10,12,15,17-18,23H,4-5,7-8,11H2/t15-,17+,18+/m0/s1
• InChIKey: YRZZQRIKJCKWSI-CGTJXYLNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49714723
• LogD (pH = 7.4): 1.1954389
• Log P: 1.5033848
• 摩尔折射率: 93.029 cm^3
• 极化性: 35.288013 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.48
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2