3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-7-chloroquinolin-4-ol

• ChemBase ID: 691705
• Molecular Formular: C17H18ClN3O2
• Molecular Mass: 331.79672
• Monoisotopic Mass: 331.10875451
• SMILES: N1(C(=O)c2c(c3c(nc2)cc(cc3)Cl)O)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H18ClN3O2/c18-10-3-4-11-15(5-10)20-6-12(16(11)22)17(23)21-7-13(9-1-2-9)14(19)8-21/h3-6,9,13-14H,1-2,7-8,19H2,(H,20,22)/t13-,14+/m1/s1
• InChIKey: UPIMGMJKFDTDEQ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-7-chloroquinolin-4-ol
• IUPAC Traditional name: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-7-chloroquinolin-4-ol
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-7-chloroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.770036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63966304
• LogD (pH = 7.4): 0.6296742
• Log P: 1.7296971
• Molar Refractivity: 87.917 cm^3
• Polarizability: 35.212055 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -4.12
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2