1-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 627020
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C19H23N3O3/c1-12-19(24)22(16-6-4-3-5-15(16)20-12)11-17(23)21-9-13-7-8-14(10-21)18(13)25-2/h3-6,13-14,18H,7-11H2,1-2H3/t13-,14+,18+
• InChIKey: OEHQHLUFIXJJMD-UOIKSKOESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-3-methylquinoxalin-2-one
• 别名: 1-{2-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-2-oxoethyl}-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.260376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6675055
• LogD (pH = 7.4): 0.6675213
• Log P: 0.6675215
• 摩尔折射率: 95.2768 cm^3
• 极化性: 35.90361 Å^3
• 极化表面积: 62.21 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: 0.74
• LOG S: -2.32
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3