(2R,3R,6R)-3-phenyl-5-(5-propyl-1,2-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 539069
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2c(onc2)CCC)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: CCCc1oncc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-2-6-19-17(13-23-27-19)22(26)25-14-18(15-7-4-3-5-8-15)21-20(25)16-9-11-24(21)12-10-16/h3-5,7-8,13,16,18,20-21H,2,6,9-12,14H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: ZQEJESLIJGRXJS-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-phenyl-5-(5-propyl-1,2-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-phenyl-5-(5-propyl-1,2-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-phenyl-1-[(5-propylisoxazol-4-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34338945
• LogD (pH = 7.4): 2.0977523
• Log P: 2.7394145
• 摩尔折射率: 105.6948 cm^3
• 极化性: 40.10353 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.87
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4