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

• ChemBase编号: 721453
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: n1c(CN2[C@H]3CC(=O)NC[C@@H]2CC3)c(oc1c1cc(Cl)ccc1)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-11-16(21-18(24-11)12-3-2-4-13(19)7-12)10-22-14-5-6-15(22)9-20-17(23)8-14/h2-4,7,14-15H,5-6,8-10H2,1H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: MIBIZXKSBMBBGC-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.016548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23295684
• LogD (pH = 7.4): 1.5331188
• Log P: 2.2519183
• 摩尔折射率: 102.2593 cm^3
• 极化性: 36.231052 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: 1.92
• LOG S: -3.36
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3