(1S,4S)-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 503971
• 分子式: C23H21N3O3S
• 平均质量: 419.49614
• 单一同位素质量: 419.13036255
• SMILES: N1(C(=O)c2c(noc2C)c2ccccc2)[C@@H]2C(=O)N([C@@H](C2)C1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C23H21N3O3S/c1-14-20(21(24-29-14)15-8-4-3-5-9-15)23(28)25-13-16-12-18(25)22(27)26(16)17-10-6-7-11-19(17)30-2/h3-11,16,18H,12-13H2,1-2H3/t16-,18-/m0/s1
• InChIKey: CJVFMGANJDWLFG-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-2-[2-(methylthio)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.133143
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2616212
• LogD (pH = 7.4): 3.2616222
• Log P: 3.2616222
• 摩尔折射率: 116.8653 cm^3
• 极化性: 45.29372 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 3.82
• LOG S: -4.23
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3