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

• ChemBase编号: 733393
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C20H27N3O3/c1-13-17(12-23-15-5-6-16(23)11-21-9-8-15)22-20(26-13)14-4-7-18(24-2)19(10-14)25-3/h4,7,10,15-16,21H,5-6,8-9,11-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: DQBAVUXWIRUTLJ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4780018
• LogD (pH = 7.4): -0.7771284
• Log P: 1.8963579
• 摩尔折射率: 110.4678 cm^3
• 极化性: 39.707474 Å^3
• 极化表面积: 59.76 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: 1
• Log P: 2.95
• LOG S: -3.32
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 5