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

• ChemBase编号: 703924
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C22H29N3O3/c1-16-11-21(26)19-5-3-4-6-20(19)25(16)15-22(27)24-13-17-7-8-18(14-24)23(12-17)9-10-28-2/h3-6,11,17-18H,7-10,12-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: ORADARFUKTZWLE-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.97671
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6905175
• LogD (pH = 7.4): 1.0105174
• Log P: 1.4765581
• 摩尔折射率: 111.6878 cm^3
• 极化性: 41.981018 Å^3
• 极化表面积: 53.09 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: 1.91
• LOG S: -3.63
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5