(1S,4S)-2-(3-chlorophenyl)-5-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 719895
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1cc(no1)c1ccc(cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(c1)Cl
• InChI: InChI=1S/C22H20ClN3O2/c1-14-5-7-15(8-6-14)20-11-19(28-24-20)13-25-12-18-10-21(25)22(27)26(18)17-4-2-3-16(23)9-17/h2-9,11,18,21H,10,12-13H2,1H3/t18-,21-/m0/s1
• InChIKey: YYZPJQSAKKFUGJ-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.387768
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5209575
• LogD (pH = 7.4): 4.0990005
• Log P: 4.1147156
• 摩尔折射率: 108.3511 cm^3
• 极化性: 42.792694 Å^3
• 极化表面积: 49.58 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: 3.13
• LOG S: -4.74
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4