(1S,5R)-3-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 462015
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(nc(c(o1)C)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(c(o1)C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C20H25N3O3/c1-13-17(21-19(26-13)16-6-4-5-7-18(16)25-3)12-23-10-14-8-9-15(11-23)22(2)20(14)24/h4-7,14-15H,8-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: BEPPURFMLBHNTO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7161496
• LogD (pH = 7.4): 1.0492635
• Log P: 1.7623359
• 摩尔折射率: 109.0471 cm^3
• 极化性: 38.71945 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: 1.91
• LOG S: -3.42
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4