1-{2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 642885
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cn3c4c(c(=O)cc3)cccc4)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C21H25N3O4/c1-28-11-10-24-16-7-6-15(21(24)27)12-23(13-16)20(26)14-22-9-8-19(25)17-4-2-3-5-18(17)22/h2-5,8-9,15-16H,6-7,10-14H2,1H3/t15-,16+/m0/s1
• InChIKey: BBCQXDKBNPDKDM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}quinolin-4-one
• 别名: 1-{2-[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.67741
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6149487
• LogD (pH = 7.4): 0.6149494
• Log P: 0.6149494
• 摩尔折射率: 105.5419 cm^3
• 极化性: 39.851955 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.15
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5