(3R,4S)-1-(5-chloropyridin-2-yl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 325043
• Molecular Formular: C12H18ClN3
• Molecular Mass: 239.74442
• Monoisotopic Mass: 239.11892527
• SMILES: N1(c2ncc(cc2)Cl)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1ccc(cn1)Cl
• InChI: InChI=1S/C12H18ClN3/c1-2-3-9-7-16(8-11(9)14)12-5-4-10(13)6-15-12/h4-6,9,11H,2-3,7-8,14H2,1H3/t9-,11-/m0/s1
• InChIKey: IPBTWLHOQQSRBJ-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(5-chloropyridin-2-yl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(5-chloropyridin-2-yl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(5-chloro-2-pyridinyl)-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43271956
• LogD (pH = 7.4): 0.21563363
• Log P: 2.5817983
• Molar Refractivity: 67.5828 cm^3
• Polarizability: 26.123987 Å^3
• Polar Surface Area: 42.15 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: 2.53
• LOG S: -2.1
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3