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

• ChemBase编号: 597036
• 分子式: C23H20ClN3O4
• 平均质量: 437.8756
• 单一同位素质量: 437.11423382
• SMILES: N1(C(=O)c2c(noc2C)c2ccccc2)[C@@H]2C(=O)N(c3cc(ccc3OC)Cl)[C@@H](C2)C1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1c(C)onc1c1ccccc1)Cl
• InChI: InChI=1S/C23H20ClN3O4/c1-13-20(21(25-31-13)14-6-4-3-5-7-14)23(29)26-12-16-11-18(26)22(28)27(16)17-10-15(24)8-9-19(17)30-2/h3-10,16,18H,11-12H2,1-2H3/t16-,18-/m0/s1
• InChIKey: IHWUVBRMKYEYQB-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105445
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0797775
• LogD (pH = 7.4): 3.0797784
• Log P: 3.0797784
• 摩尔折射率: 115.3744 cm^3
• 极化性: 44.811584 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.28
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3