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

• ChemBase编号: 603260
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2c(onc2CC)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C22H27N3O3/c1-3-18-19(13(2)28-23-18)22(27)25-12-17(15-5-4-6-16(26)11-15)21-20(25)14-7-9-24(21)10-8-14/h4-6,11,14,17,20-21,26H,3,7-10,12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: PQXOKGNMNYAMRI-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.452756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20921056
• LogD (pH = 7.4): 1.8814472
• Log P: 2.1516461
• 摩尔折射率: 107.7691 cm^3
• 极化性: 40.64032 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: 1.54
• LOG S: -2.72
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3