6-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase编号: 644658
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H25N5O/c1-15-21(25-14-24-15)13-26-10-16-4-6-19(12-26)27(11-16)22(28)18-5-7-20-17(9-18)3-2-8-23-20/h2-3,5,7-9,14,16,19H,4,6,10-13H2,1H3,(H,24,25)/t16-,19+/m0/s1
• InChIKey: AMWFIZPZGUCOMY-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6153871
• LogD (pH = 7.4): 1.1198375
• Log P: 1.503473
• 摩尔折射率: 108.759 cm^3
• 极化性: 42.757687 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.47
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3