(3R,4S)-1-(isoquinolin-1-yl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 739756
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: N1(c2c3c(ccn2)cccc3)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nccc2c1cccc2
• InChI: InChI=1S/C16H21N3/c1-2-5-13-10-19(11-15(13)17)16-14-7-4-3-6-12(14)8-9-18-16/h3-4,6-9,13,15H,2,5,10-11,17H2,1H3/t13-,15-/m0/s1
• InChIKey: KMSVZOSDWPBLDG-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(isoquinolin-1-yl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(isoquinolin-1-yl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-isoquinolin-1-yl-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20709063
• LogD (pH = 7.4): 0.5986076
• Log P: 2.9672306
• Molar Refractivity: 79.2282 cm^3
• Polarizability: 31.84903 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: 2.79
• LOG S: -2.44
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3