(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-(quinoxalin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 454213
• 分子式: C21H19ClN4O2
• 平均质量: 394.85416
• 单一同位素质量: 394.11965355
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cc2nccnc2cc1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1ccc2c(c1)nccn2)Cl
• InChI: InChI=1S/C21H19ClN4O2/c1-28-20-5-3-14(22)9-18(20)26-15-10-19(21(26)27)25(12-15)11-13-2-4-16-17(8-13)24-7-6-23-16/h2-9,15,19H,10-12H2,1H3/t15-,19-/m0/s1
• InChIKey: HALKQZBJAUKEKE-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-(quinoxalin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-(quinoxalin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(5-chloro-2-methoxyphenyl)-5-(6-quinoxalinylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.342794
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7938343
• LogD (pH = 7.4): 2.4328258
• Log P: 2.451833
• 摩尔折射率: 105.0818 cm^3
• 极化性: 42.334812 Å^3
• 极化表面积: 58.56 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: 3.99
• LOG S: -3.35
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3