5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline

• ChemBase编号: 397791
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)c2c3c(nccc3)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc2c1cccn2
• InChI: InChI=1S/C20H25N3O/c1-2-11-22-12-15-8-9-16(22)14-23(13-15)20(24)18-5-3-7-19-17(18)6-4-10-21-19/h3-7,10,15-16H,2,8-9,11-14H2,1H3/t15-,16-/m1/s1
• InChIKey: JPWZNGNDBMILOG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline
• IUPAC传统名: 5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline
• 别名: 5-{[(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): -0.49670142
• LogD (pH = 7.4): 1.0779896
• Log P: 2.725429
• 摩尔折射率: 95.9952 cm^3
• 极化性: 38.296528 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: 2.07
• LOG S: -3.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3