1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase ID: 534215
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)CN(c2ccccc2)C)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)CN(c1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-23(2)21-15-25(14-20(21)17-10-12-19(27-4)13-11-17)22(26)16-24(3)18-8-6-5-7-9-18/h5-13,20-21H,14-16H2,1-4H3/t20-,21+/m0/s1
• InChIKey: HLWJKNWDWPCCFN-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• Synonyms: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{[methyl(phenyl)amino]acetyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.569336
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.25581214
• LogD (pH = 7.4): 1.4949245
• Log P: 2.6219852
• Molar Refractivity: 109.7471 cm^3
• Polarizability: 42.16758 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.31
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6