(1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 386671
• 分子式: C23H20ClN3O3
• 平均质量: 421.8762
• 单一同位素质量: 421.1193192
• SMILES: N1([C@@H]2C(=O)N(c3c(cc(c(c3)C)Cl)OC)[C@@H](C2)C1)C(=O)c1nc2c(cc1)cccc2
• Canonical SMILES: COc1cc(Cl)c(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C23H20ClN3O3/c1-13-9-19(21(30-2)11-16(13)24)27-15-10-20(23(27)29)26(12-15)22(28)18-8-7-14-5-3-4-6-17(14)25-18/h3-9,11,15,20H,10,12H2,1-2H3/t15-,20-/m0/s1
• InChIKey: OHHOXHDHORCOFO-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-(quinoline-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(4-chloro-2-methoxy-5-methylphenyl)-5-(2-quinolinylcarbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.106735
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5395186
• LogD (pH = 7.4): 3.5395224
• Log P: 3.5395224
• 摩尔折射率: 112.609 cm^3
• 极化性: 44.471256 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.24
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2