(1R,6S)-3-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 556273
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]2N([C@H](CC1)CC2)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C22H31N3O3/c1-14-20(26-4)9-8-18(21(14)27-5)22-23-19(15(2)28-22)13-25-11-10-16-6-7-17(12-25)24(16)3/h8-9,16-17H,6-7,10-13H2,1-5H3/t16-,17+/m0/s1
• InChIKey: URLCBKKHRHHMQS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6350713
• LogD (pH = 7.4): 0.777955
• Log P: 2.7928271
• 摩尔折射率: 120.8037 cm^3
• 极化性: 43.31825 Å^3
• 极化表面积: 50.97 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: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.5
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 5