6-ethyl-2-methyl-4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]quinoline

• ChemBase编号: 580336
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C21H27N3O/c1-4-15-5-8-20-18(12-15)19(11-14(2)22-20)21(25)24-10-9-16-6-7-17(13-24)23(16)3/h5,8,11-12,16-17H,4,6-7,9-10,13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: QIBMIUSOQUFFTB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-4-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1720878
• LogD (pH = 7.4): 1.4884424
• Log P: 2.950664
• 摩尔折射率: 100.8817 cm^3
• 极化性: 39.981373 Å^3
• 极化表面积: 36.44 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: 2.69
• LOG S: -3.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2