1-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 366495
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C19H25N3O2/c1-3-6-14-10-21(11-16(14)20)19(24)12-22-13(2)9-18(23)15-7-4-5-8-17(15)22/h4-5,7-9,14,16H,3,6,10-12,20H2,1-2H3/t14-,16-/m0/s1
• InChIKey: ZDCRHOOTUIRYQM-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-{2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-2-methylquinolin-4-one
• Synonyms: 1-{2-[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl}-2-methylquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.976702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3256592
• LogD (pH = 7.4): -0.17299674
• Log P: 1.6260068
• Molar Refractivity: 96.9076 cm^3
• Polarizability: 36.490208 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.51
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 4