N-benzyl-2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]acetamide

• ChemBase ID: 693387
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)NCc1ccccc1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)NCc1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-17-9-11-19(12-10-17)20-14-25(15-21(20)24(2)3)16-22(26)23-13-18-7-5-4-6-8-18/h4-12,20-21H,13-16H2,1-3H3,(H,23,26)/t20-,21+/m0/s1
• InChIKey: KXXXATYPIORBLQ-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]acetamide
• IUPAC Traditional name: N-benzyl-2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]acetamide
• Synonyms: N-benzyl-2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.617573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29803506
• LogD (pH = 7.4): 1.3402458
• Log P: 2.9027545
• Molar Refractivity: 107.5425 cm^3
• Polarizability: 41.74904 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.38
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6