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

• ChemBase编号: 837522
• 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)ccc(c3)Cl)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C21H26ClN3O/c1-3-8-24-11-15-4-6-17(24)13-25(12-15)21(26)19-9-14(2)23-20-7-5-16(22)10-18(19)20/h5,7,9-10,15,17H,3-4,6,8,11-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: LUUFFTCGZXBJML-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-methyl-4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline
• IUPAC传统名: 6-chloro-2-methyl-4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline
• 别名: 6-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): 0.2594801
• LogD (pH = 7.4): 1.853206
• Log P: 3.4608438
• 摩尔折射率: 105.3915 cm^3
• 极化性: 41.892277 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: 3.41
• LOG S: -4.82
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3