(1S,4S)-2-(3-chlorophenyl)-5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 384092
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)C(=O)CCc1c(onc1C)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H20ClN3O3/c1-11-16(12(2)26-21-11)6-7-18(24)22-10-15-9-17(22)19(25)23(15)14-5-3-4-13(20)8-14/h3-5,8,15,17H,6-7,9-10H2,1-2H3/t15-,17-/m0/s1
• InChIKey: RKCRHASHBYGMFF-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chlorophenyl)-5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chlorophenyl)-5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chlorophenyl)-5-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.163601
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7604244
• LogD (pH = 7.4): 1.7604777
• Log P: 1.7604784
• 摩尔折射率: 97.3909 cm^3
• 极化性: 37.04705 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: 2.04
• LOG S: -3.67
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4