(2S,4S)-4-cyclobutaneamido-N,1-dimethyl-N-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 542890
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)([C@H]1N(C[C@@H](NC(=O)C2CCC2)C1)C)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)N(Cc1cccc2c1nccc2)C)NC(=O)C1CCC1
• InChI: InChI=1S/C22H28N4O2/c1-25-14-18(24-21(27)16-7-4-8-16)12-19(25)22(28)26(2)13-17-9-3-6-15-10-5-11-23-20(15)17/h3,5-6,9-11,16,18-19H,4,7-8,12-14H2,1-2H3,(H,24,27)/t18-,19-/m0/s1
• InChIKey: RQIHYDSYUMANDW-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-cyclobutaneamido-N,1-dimethyl-N-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-cyclobutaneamido-N,1-dimethyl-N-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-[(cyclobutylcarbonyl)amino]-N,1-dimethyl-N-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.500184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14727674
• LogD (pH = 7.4): 1.4717926
• Log P: 1.5970759
• Molar Refractivity: 107.9279 cm^3
• Polarizability: 43.371597 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.56
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5