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

• ChemBase编号: 467743
• 分子式: C18H19Cl2N3O2
• 平均质量: 380.26836
• 单一同位素质量: 379.08543222
• SMILES: c1(c(noc1C)c1c(Cl)cccc1Cl)CN1C(=O)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1Cc1c(C)onc1c1c(Cl)cccc1Cl)N2
• InChI: InChI=1S/C18H19Cl2N3O2/c1-10-13(9-23-8-12-6-5-11(21-12)7-16(23)24)18(22-25-10)17-14(19)3-2-4-15(17)20/h2-4,11-12,21H,5-9H2,1H3/t11-,12+/m1/s1
• InChIKey: ONRNESVRXATFMA-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17941423
• LogD (pH = 7.4): 0.41431272
• Log P: 3.0460787
• 摩尔折射率: 97.5835 cm^3
• 极化性: 38.820362 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.88
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3