N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-3-(pyridin-3-yl)propanamide

• ChemBase ID: 609222
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: N([C@@H]1[C@H](NC2CCCCCC2)CC1)C(=O)CCc1cnccc1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCCC1)CCc1cccnc1
• InChI: InChI=1S/C19H29N3O/c23-19(12-9-15-6-5-13-20-14-15)22-18-11-10-17(18)21-16-7-3-1-2-4-8-16/h5-6,13-14,16-18,21H,1-4,7-12H2,(H,22,23)/t17-,18+/m1/s1
• InChIKey: CGEANLUIIDKFJQ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-3-(pyridin-3-yl)propanamide
• Synonyms: N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.708292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6524098
• LogD (pH = 7.4): 0.12728009
• Log P: 2.6593912
• Molar Refractivity: 91.7496 cm^3
• Polarizability: 36.49228 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -1.78
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6