(3R,4S)-1-(4-chlorobenzoyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 666489
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H19ClN2O/c1-2-3-11-8-17(9-13(11)16)14(18)10-4-6-12(15)7-5-10/h4-7,11,13H,2-3,8-9,16H2,1H3/t11-,13-/m0/s1
• InChIKey: GTQFEYXZRRKWEL-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.58496964
• LogD (pH = 7.4): 0.41304702
• Log P: 2.3949618
• Molar Refractivity: 73.8694 cm^3
• Polarizability: 28.71604 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: 1.97
• LOG S: -2.83
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3