8-chloro-2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline

• ChemBase编号: 584004
• 分子式: C22H26ClN3O
• 平均质量: 383.91434
• 单一同位素质量: 383.17644015
• SMILES: N1(C(=O)c2nc3c(Cl)cccc3cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc2c(n1)c(Cl)ccc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H26ClN3O/c23-19-6-2-5-17-8-10-20(24-21(17)19)22(27)26-13-16-7-9-18(14-26)25(12-16)11-15-3-1-4-15/h2,5-6,8,10,15-16,18H,1,3-4,7,9,11-14H2/t16-,18-/m1/s1
• InChIKey: BFHXKNDQVDCMOX-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline
• IUPAC传统名: 8-chloro-2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline
• 别名: 8-chloro-2-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]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): 0.80591613
• LogD (pH = 7.4): 2.3412087
• Log P: 4.0611396
• 摩尔折射率: 107.6984 cm^3
• 极化性: 43.112087 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3