4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)-6-methylquinoline

• ChemBase编号: 838645
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)CC)c2)ccc(c3)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C22H26N4O2/c1-5-26-13-17(10-23-26)21-9-19(18-8-14(2)6-7-20(18)24-21)22(27)25-11-15(3)28-16(4)12-25/h6-10,13,15-16H,5,11-12H2,1-4H3/t15-,16+
• InChIKey: JSSFLKUWDRODNB-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)-6-methylquinoline
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(1-ethylpyrazol-4-yl)-6-methylquinoline
• 别名: 4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-2-(1-ethyl-1H-pyrazol-4-yl)-6-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3746288
• LogD (pH = 7.4): 3.3747065
• Log P: 3.3747077
• 摩尔折射率: 120.2206 cm^3
• 极化性: 43.946262 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.96
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3