(3R,4S)-1-(2,5-dimethylbenzoyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 783426
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C16H24N2O/c1-4-5-13-9-18(10-15(13)17)16(19)14-8-11(2)6-7-12(14)3/h6-8,13,15H,4-5,9-10,17H2,1-3H3/t13-,15-/m0/s1
• InChIKey: YFHGWMKVBXGGPM-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(2,5-dimethylbenzoyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(2,5-dimethylbenzoyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(2,5-dimethylbenzoyl)-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1621716
• LogD (pH = 7.4): 0.8358452
• Log P: 2.81776
• Molar Refractivity: 79.147 cm^3
• Polarizability: 30.384691 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.13
• LOG S: -2.92
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3