(1S,5R)-3-[(3-methylquinoxalin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 686399
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C1(=O)N[C@@H]2CN(Cc3nc4c(nc3C)cccc4)C[C@H]1CCC2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C18H22N4O/c1-12-17(21-16-8-3-2-7-15(16)19-12)11-22-9-13-5-4-6-14(10-22)20-18(13)23/h2-3,7-8,13-14H,4-6,9-11H2,1H3,(H,20,23)/t13-,14+/m1/s1
• InChIKey: POFYCAXFXZQHJA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-methylquinoxalin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(3-methylquinoxalin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(3-methylquinoxalin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.210687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8683377
• LogD (pH = 7.4): 0.8677473
• Log P: 1.4318795
• 摩尔折射率: 87.3114 cm^3
• 极化性: 35.678093 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.99
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2