(3R,4S)-1-(3-chloro-4-methylbenzoyl)-4-cyclopropylpyrrolidin-3-amine

• ChemBase ID: 662394
• Molecular Formular: C15H19ClN2O
• Molecular Mass: 278.77716
• Monoisotopic Mass: 278.11859092
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C15H19ClN2O/c1-9-2-3-11(6-13(9)16)15(19)18-7-12(10-4-5-10)14(17)8-18/h2-3,6,10,12,14H,4-5,7-8,17H2,1H3/t12-,14+/m1/s1
• InChIKey: ZPSYNSHJMQQBQK-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(3-chloro-4-methylbenzoyl)-4-cyclopropylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(3-chloro-4-methylbenzoyl)-4-cyclopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(3-chloro-4-methylbenzoyl)-4-cyclopropylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.6918665
• LogD (pH = 7.4): 0.31263128
• Log P: 2.2871077
• Molar Refractivity: 77.056 cm^3
• Polarizability: 29.751299 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.77
• LOG S: -2.75
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1