(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 772299
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2nocc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccon1
• InChI: InChI=1S/C19H23N3O3/c1-24-17-6-3-14(4-7-17)10-21-11-15-2-5-16(13-21)22(12-15)19(23)18-8-9-25-20-18/h3-4,6-9,15-16H,2,5,10-13H2,1H3/t15-,16+/m0/s1
• InChIKey: FGACJWXUPOESQL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(isoxazol-3-ylcarbonyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41119102
• LogD (pH = 7.4): 1.3463693
• Log P: 2.0056415
• 摩尔折射率: 94.9471 cm^3
• 极化性: 36.077972 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 0.41
• LOG S: -2.04
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4