(3S,4S)-1-(2,6-dimethylquinoline-4-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 316494
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C20H25N3O3/c1-13-3-4-17-15(9-13)16(10-14(2)21-17)20(25)23-11-18(19(24)12-23)22-5-7-26-8-6-22/h3-4,9-10,18-19,24H,5-8,11-12H2,1-2H3/t18-,19-/m0/s1
• InChIKey: JGWGUXOEZKBOJU-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,6-dimethylquinoline-4-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2,6-dimethylquinoline-4-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2,6-dimethyl-4-quinolinyl)carbonyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.164884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4345781
• LogD (pH = 7.4): 1.1106706
• Log P: 1.1317357
• 摩尔折射率: 99.2411 cm^3
• 极化性: 39.416523 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.89
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2