N-{4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutyl}acetamide

• ChemBase ID: 502335
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H29N3O2/c1-14-7-9-16(10-8-14)17-12-22(13-18(17)21(3)4)19(24)6-5-11-20-15(2)23/h7-10,17-18H,5-6,11-13H2,1-4H3,(H,20,23)/t17-,18+/m0/s1
• InChIKey: JGCKRLBNPSMFAO-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutyl}acetamide
• IUPAC Traditional name: N-{4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutyl}acetamide
• Synonyms: N-{4-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutyl}acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 96.6555 cm^3
• Polarizability: 37.403713 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.000763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.979466
• LogD (pH = 7.4): -0.23619466
• Log P: 0.9308498

供应商提供(Chembridge)

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 0.84
• LOG S: -2.33