8-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase编号: 645491
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)c2c3ncccc3ccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccc2c1nccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H25N5O/c1-15-20(25-14-24-15)13-26-10-16-7-8-18(12-26)27(11-16)22(28)19-6-2-4-17-5-3-9-23-21(17)19/h2-6,9,14,16,18H,7-8,10-13H2,1H3,(H,24,25)/t16-,18+/m0/s1
• InChIKey: DRWSEULPPGRWJW-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC传统名: 8-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• 别名: 8-({(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): -0.69600254
• LogD (pH = 7.4): 1.064041
• Log P: 1.503473
• 摩尔折射率: 108.759 cm^3
• 极化性: 42.76246 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: -0.19
• LOG S: -3.08
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3