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

• ChemBase编号: 459721
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: n1c(CN2[C@H]3CC(=O)NC[C@@H]2CC3)c(oc1c1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C19H23N3O2S/c1-12-17(11-22-14-5-6-15(22)10-20-18(23)9-14)21-19(24-12)13-3-7-16(25-2)8-4-13/h3-4,7-8,14-15H,5-6,9-11H2,1-2H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: FATZLAIFIZARJC-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23110668
• LogD (pH = 7.4): 1.5371175
• Log P: 2.2760906
• 摩尔折射率: 110.2134 cm^3
• 极化性: 39.23815 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.49
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4