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

• ChemBase ID: 316494
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2,6-dimethylquinoline-4-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2,6-dimethylquinoline-4-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(2,6-dimethyl-4-quinolinyl)carbonyl]-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.164884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4345781
• LogD (pH = 7.4): 1.1106706
• Log P: 1.1317357
• Molar Refractivity: 99.2411 cm^3
• Polarizability: 39.416523 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.25
• LOG S: -2.89
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 2