(3R,4S)-4-cyclopropyl-1-(3,5-dichloropyridin-2-yl)pyrrolidin-3-amine

• ChemBase ID: 451694
• Molecular Formular: C12H15Cl2N3
• Molecular Mass: 272.1736
• Monoisotopic Mass: 271.06430286
• SMILES: N1(c2ncc(cc2Cl)Cl)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Clc1cnc(c(c1)Cl)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C12H15Cl2N3/c13-8-3-10(14)12(16-4-8)17-5-9(7-1-2-7)11(15)6-17/h3-4,7,9,11H,1-2,5-6,15H2/t9-,11+/m1/s1
• InChIKey: ZWWKLVFMVVRLCS-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(3,5-dichloropyridin-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(3,5-dichloropyridin-2-yl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-(3,5-dichloropyridin-2-yl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44865322
• LogD (pH = 7.4): 0.20488828
• Log P: 2.5645676
• Molar Refractivity: 70.533 cm^3
• Polarizability: 27.320784 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.05
• LOG S: -2.78
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2