8-chloro-2-methyl-4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline

• ChemBase编号: 696210
• 分子式: C21H26ClN3O
• 平均质量: 371.90364
• 单一同位素质量: 371.17644015
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(Cl)ccc3)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C21H26ClN3O/c1-3-9-24-11-15-7-8-16(24)13-25(12-15)21(26)18-10-14(2)23-20-17(18)5-4-6-19(20)22/h4-6,10,15-16H,3,7-9,11-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: BOXVNDMEDADISP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-methyl-4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline
• IUPAC传统名: 8-chloro-2-methyl-4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline
• 别名: 8-chloro-2-methyl-4-{[(1R*,5R*)-6-propyl-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): 0.2615219
• LogD (pH = 7.4): 1.8565797
• Log P: 3.4608438
• 摩尔折射率: 105.3915 cm^3
• 极化性: 41.918827 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: 3.01
• LOG S: -4.48
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3