(3R,4S)-1-(2-methoxy-4-methylbenzoyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 404523
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C(=O)c2c(cc(cc2)C)OC)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C16H24N2O2/c1-4-5-12-9-18(10-14(12)17)16(19)13-7-6-11(2)8-15(13)20-3/h6-8,12,14H,4-5,9-10,17H2,1-3H3/t12-,14-/m0/s1
• InChIKey: YYGHWDIIOUPXHN-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(2-methoxy-4-methylbenzoyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(2-methoxy-4-methylbenzoyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(2-methoxy-4-methylbenzoyl)-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8332642
• LogD (pH = 7.4): 0.1647528
• Log P: 2.1466672
• Molar Refractivity: 80.569 cm^3
• Polarizability: 31.130644 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -2.88
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4