(1S,5R)-6-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 627929
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C22H28N2O4/c1-21(2)9-15-10-22(3,13-21)14-24(15)20(25)18-11-28-19(23-18)12-27-17-7-5-16(26-4)6-8-17/h5-8,11,15H,9-10,12-14H2,1-4H3/t15-,22-/m1/s1
• InChIKey: HBSHBIVLFHBTEJ-IVZQSRNASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.292486
• LogD (pH = 7.4): 3.292486
• Log P: 3.292486
• 摩尔折射率: 104.7082 cm^3
• 极化性: 40.7502 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.97
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4