(1S,5R)-6-(cyclobutylmethyl)-3-[(3-methylquinoxalin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 632762
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)[C@@H]2CN(Cc3nc4c(nc3C)cccc4)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C22H28N4O/c1-15-21(24-20-8-3-2-7-19(20)23-15)14-25-12-17-9-10-18(13-25)26(22(17)27)11-16-5-4-6-16/h2-3,7-8,16-18H,4-6,9-14H2,1H3/t17-,18+/m0/s1
• InChIKey: YEMSVKRSYLRGDK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3-methylquinoxalin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3-methylquinoxalin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3-methylquinoxalin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91000307
• LogD (pH = 7.4): 2.2855585
• Log P: 2.436133
• 摩尔折射率: 104.1501 cm^3
• 极化性: 42.32264 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.06
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4