(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase ID: 547286
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: N1(C(=O)c2cc(c(cc2)OC)Cl)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C17H25ClN2O2/c1-5-6-13-10-20(11-15(13)19(2)3)17(21)12-7-8-16(22-4)14(18)9-12/h7-9,13,15H,5-6,10-11H2,1-4H3/t13-,15-/m1/s1
• InChIKey: JMYQYAJGKYHXGX-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-chloro-4-methoxybenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(3-chloro-4-methoxybenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-(3-chloro-4-methoxybenzoyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17348714
• LogD (pH = 7.4): 1.3946677
• Log P: 3.052919
• Molar Refractivity: 90.4019 cm^3
• Polarizability: 34.939533 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.91
• LOG S: -4.05
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5