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

• ChemBase ID: 669408
• Molecular Formular: C17H23ClN2O2
• Molecular Mass: 322.82972
• Monoisotopic Mass: 322.14480567
• SMILES: N1(C(=O)c2cc(c(cc2)OCCC)Cl)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCCOc1ccc(cc1Cl)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H23ClN2O2/c1-2-7-22-16-6-5-12(8-14(16)18)17(21)20-9-13(11-3-4-11)15(19)10-20/h5-6,8,11,13,15H,2-4,7,9-10,19H2,1H3/t13-,15+/m1/s1
• InChIKey: SWCDKMWPRICXTO-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48362884
• LogD (pH = 7.4): 0.52086896
• Log P: 2.4953456
• Molar Refractivity: 87.7506 cm^3
• Polarizability: 34.21617 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -3.99
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5