4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 654528
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C24H27N3O2/c1-15-5-8-17(9-6-15)20-13-27(14-22(20)26(3)4)24(29)19-12-23(28)25-21-10-7-16(2)11-18(19)21/h5-12,20,22H,13-14H2,1-4H3,(H,25,28)/t20-,22+/m0/s1
• InChIKey: UEECYYYIHYGXHG-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-6-methyl-1H-quinolin-2-one
• Synonyms: 4-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]carbonyl}-6-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42551214
• LogD (pH = 7.4): 2.168876
• Log P: 3.3354557
• Molar Refractivity: 118.0735 cm^3
• Polarizability: 44.17008 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.33
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3