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

• ChemBase编号: 733802
• 分子式: C20H17ClN4O
• 平均质量: 364.82818
• 单一同位素质量: 364.10908886
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cc2nccnc2cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1Cl)CN2Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C20H17ClN4O/c21-15-3-1-2-4-18(15)25-14-10-19(20(25)26)24(12-14)11-13-5-6-16-17(9-13)23-8-7-22-16/h1-9,14,19H,10-12H2/t14-,19-/m0/s1
• InChIKey: HYMQXFCPTJARJJ-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.36129
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1890008
• LogD (pH = 7.4): 2.6006608
• Log P: 2.6095042
• 摩尔折射率: 98.6186 cm^3
• 极化性: 39.83599 Å^3
• 极化表面积: 49.33 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: 3.25
• LOG S: -2.42
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3