5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylphenol

• ChemBase ID: 538756
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C21H26N2O3/c1-14-5-6-16(11-20(14)24)21(25)23-12-18(19(13-23)22(2)3)15-7-9-17(26-4)10-8-15/h5-11,18-19,24H,12-13H2,1-4H3/t18-,19+/m0/s1
• InChIKey: ZJDYLTXZHQQOIV-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylphenol
• IUPAC Traditional name: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylphenol
• Synonyms: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.27606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.028376395
• LogD (pH = 7.4): 1.7732131
• Log P: 2.5769053
• Molar Refractivity: 103.5122 cm^3
• Polarizability: 39.485256 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -2.79
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4