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

• ChemBase编号: 864427
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cc2nccnc2cc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1ccc2c(c1)nccn2)OC
• InChI: InChI=1S/C22H22N4O3/c1-28-16-4-6-21(29-2)19(11-16)26-15-10-20(22(26)27)25(13-15)12-14-3-5-17-18(9-14)24-8-7-23-17/h3-9,11,15,20H,10,12-13H2,1-2H3/t15-,20-/m0/s1
• InChIKey: XNWOKEDHCDVYPB-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.340937
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0216568
• LogD (pH = 7.4): 1.6705283
• Log P: 1.6901171
• 摩尔折射率: 106.7402 cm^3
• 极化性: 42.994335 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.2
• LOG S: -2.35
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3