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

• ChemBase编号: 366022
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: n1c(CN2[C@H]3CC(=O)NC[C@@H]2CC3)c(oc1c1cc(Oc2ccccc2)ccc1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H25N3O3/c1-16-22(15-27-18-10-11-19(27)14-25-23(28)13-18)26-24(29-16)17-6-5-9-21(12-17)30-20-7-3-2-4-8-20/h2-9,12,18-19H,10-11,13-15H2,1H3,(H,25,28)/t18-,19+/m1/s1
• InChIKey: BIJUAOSIXVSYIQ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6579688
• LogD (pH = 7.4): 2.424585
• Log P: 3.1481607
• 摩尔折射率: 123.6953 cm^3
• 极化性: 44.683334 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.01
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5