(3S,4S)-1-(4,6-dimethylquinolin-2-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 499479
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(c2nc3c(c(c2)C)cc(cc3)C)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C19H25N3O/c1-13-5-6-16-15(9-13)14(2)10-19(20-16)22-11-17(18(23)12-22)21-7-3-4-8-21/h5-6,9-10,17-18,23H,3-4,7-8,11-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: DPPGNROWAQYRHU-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(4,6-dimethylquinolin-2-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(4,6-dimethylquinolin-2-yl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-(4,6-dimethylquinolin-2-yl)-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.025223173
• LogD (pH = 7.4): 1.9559047
• Log P: 3.5425937
• Molar Refractivity: 94.0276 cm^3
• Polarizability: 37.0569 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -3.21
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2