(1S,4S)-2-(3-chlorophenyl)-5-(dimethyl-1,3-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 412081
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: N1(C(=O)c2c(nc(o2)C)C)[C@@H]2C(=O)N([C@@H](C2)C1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C17H16ClN3O3/c1-9-15(24-10(2)19-9)17(23)20-8-13-7-14(20)16(22)21(13)12-5-3-4-11(18)6-12/h3-6,13-14H,7-8H2,1-2H3/t13-,14-/m0/s1
• InChIKey: KBMGWYGEWLJPTO-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.149799
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.75659394
• LogD (pH = 7.4): 0.7565947
• Log P: 0.75659484
• 摩尔折射率: 87.1744 cm^3
• 极化性: 33.19451 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.84
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2