2-methoxy-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase编号: 819917
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2c3c(nc(c2)OC)cccc3)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C19H23N3O2/c1-21-10-13-7-8-14(12-21)22(11-13)19(23)16-9-18(24-2)20-17-6-4-3-5-15(16)17/h3-6,9,13-14H,7-8,10-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: JNOPLPXKVZRDAE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC传统名: 2-methoxy-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• 别名: 2-methoxy-4-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5024447
• LogD (pH = 7.4): 1.2633315
• Log P: 2.2828848
• 摩尔折射率: 93.4993 cm^3
• 极化性: 37.107018 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.59
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2