(1R,5S)-8-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 643486
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nc(c(o1)C)CN1[C@H]2CC[C@@H]1CNC2)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C22H25N3O2/c1-14-20(13-25-15-7-8-16(25)12-23-11-15)24-22(27-14)19-9-10-21(26-2)18-6-4-3-5-17(18)19/h3-6,9-10,15-16,23H,7-8,11-13H2,1-2H3/t15-,16+
• InChIKey: NZRIASCFZKONEM-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-8-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-8-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21072939
• LogD (pH = 7.4): 1.0099604
• Log P: 2.9835463
• 摩尔折射率: 115.5894 cm^3
• 极化性: 42.902634 Å^3
• 极化表面积: 50.53 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: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.06
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4