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

• ChemBase编号: 767806
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c(CN2[C@H]3CC(=O)NC[C@@H]2CC3)c(oc1c1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-14-20(13-25-18-8-9-19(25)12-23-21(26)11-18)24-22(27-14)17-7-6-15-4-2-3-5-16(15)10-17/h2-7,10,18-19H,8-9,11-13H2,1H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: BUQZHHZTUCFYMY-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.196469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13612475
• LogD (pH = 7.4): 1.903809
• Log P: 2.6373503
• 摩尔折射率: 113.9047 cm^3
• 极化性: 41.886017 Å^3
• 极化表面积: 58.37 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: 2.35
• LOG S: -3.84
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3