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

• ChemBase编号: 561729
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(C(=O)[C@@H]2CN(c3nc4c(c(c3)C)cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C21H25N3O/c1-14-10-20(22-19-5-3-2-4-18(14)19)23-12-16-8-9-17(13-23)24(21(16)25)11-15-6-7-15/h2-5,10,15-17H,6-9,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: JQIZUUNADLUDII-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(4-methylquinolin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(4-methylquinolin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(4-methyl-2-quinolinyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8311586
• LogD (pH = 7.4): 3.8234859
• Log P: 3.8850703
• 摩尔折射率: 99.2493 cm^3
• 极化性: 39.13912 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3