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

• ChemBase编号: 700062
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)Cl)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C19H22ClN3O/c1-12-7-17(16-8-14(20)4-6-18(16)21-12)19(24)23-10-13-3-5-15(23)11-22(2)9-13/h4,6-8,13,15H,3,5,9-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: FJJDIIHIENYAJK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-methyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC传统名: 6-chloro-2-methyl-4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• 别名: 6-chloro-2-methyl-4-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24408096
• LogD (pH = 7.4): 1.5166202
• Log P: 2.5815134
• 摩尔折射率: 96.1189 cm^3
• 极化性: 38.205513 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1