(2S,4S)-4-amino-1-[(8-chloroquinolin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 422483
• Molecular Formular: C17H21ClN4O
• Molecular Mass: 332.82784
• Monoisotopic Mass: 332.14038899
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1nc2c(Cl)cccc2cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(n1)c(Cl)ccc2)N
• InChI: InChI=1S/C17H21ClN4O/c1-2-20-17(23)15-8-12(19)9-22(15)10-13-7-6-11-4-3-5-14(18)16(11)21-13/h3-7,12,15H,2,8-10,19H2,1H3,(H,20,23)/t12-,15-/m0/s1
• InChIKey: JBDDXINPXOSOAF-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(8-chloroquinolin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[(8-chloroquinolin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(8-chloroquinolin-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.800071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6064621
• LogD (pH = 7.4): -0.56411225
• Log P: 1.3725128
• Molar Refractivity: 90.6184 cm^3
• Polarizability: 37.09284 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -3.1
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4