3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 690229
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C23H29N3O2/c1-15-8-10-16(11-9-15)19-13-26(14-21(19)25(2)3)23(28)18-12-17-6-4-5-7-20(17)24-22(18)27/h8-12,19,21H,4-7,13-14H2,1-3H3,(H,24,27)/t19-,21+/m0/s1
• InChIKey: ZHNHMTKKOQKHRB-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.965078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62318057
• LogD (pH = 7.4): 1.1200984
• Log P: 2.286709
• Molar Refractivity: 113.2974 cm^3
• Polarizability: 42.832935 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: 2.0
• LOG S: -3.67
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3