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

• ChemBase编号: 670825
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: Cc1oc(nc1CN1[C@@H]2CNC[C@H]1CC2)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23N3O/c1-14-20(13-24-18-8-9-19(24)12-22-11-18)23-21(25-14)17-7-6-15-4-2-3-5-16(15)10-17/h2-7,10,18-19,22H,8-9,11-13H2,1H3/t18-,19+
• InChIKey: PDLQHKBLNDYTNY-KDURUIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.041537687
• LogD (pH = 7.4): 1.1735698
• Log P: 3.1412175
• 摩尔折射率: 109.1262 cm^3
• 极化性: 40.418007 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.71
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3