(2S,4R)-4-amino-1-[3-(cyclooctylcarbamoyl)propanoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 456545
• Molecular Formular: C18H32N4O3
• Molecular Mass: 352.47168
• Monoisotopic Mass: 352.2474409
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCC(=O)NC1CCCCCCC1)N
• InChI: InChI=1S/C18H32N4O3/c1-20-18(25)15-11-13(19)12-22(15)17(24)10-9-16(23)21-14-7-5-3-2-4-6-8-14/h13-15H,2-12,19H2,1H3,(H,20,25)(H,21,23)/t13-,15+/m1/s1
• InChIKey: LYOFSGBGRUDXBU-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[3-(cyclooctylcarbamoyl)propanoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[3-(cyclooctylcarbamoyl)propanoyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[4-(cyclooctylamino)-4-oxobutanoyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.200808
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3347535
• LogD (pH = 7.4): -2.132964
• Log P: -0.39504102
• Molar Refractivity: 95.1529 cm^3
• Polarizability: 37.60365 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.14
• LOG S: -3.2
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5