(1S,5R)-3-(7-methoxy-4-methylquinolin-2-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 640056
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C1(=O)N([C@H]2CN(c3nc4c(c(c3)C)ccc(c4)OC)C[C@@H]1CC2)C
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C19H23N3O2/c1-12-8-18(20-17-9-15(24-3)6-7-16(12)17)22-10-13-4-5-14(11-22)21(2)19(13)23/h6-9,13-14H,4-5,10-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: JDWNUZMIXTUDMU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(7-methoxy-4-methylquinolin-2-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(7-methoxy-4-methylquinolin-2-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(7-methoxy-4-methyl-2-quinolinyl)-6-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): 1.6181457
• LogD (pH = 7.4): 2.813303
• Log P: 2.9468217
• 摩尔折射率: 93.7705 cm^3
• 极化性: 36.839287 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.73
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2