(2S,4R)-4-[(adamantan-2-yl)amino]-1-benzyl-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 611826
• Molecular Formular: C25H37N3O
• Molecular Mass: 395.58078
• Monoisotopic Mass: 395.29366282
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC2C3CC4CC2CC(C3)C4)C1)Cc1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C25H37N3O/c1-16(2)26-25(29)23-13-22(15-28(23)14-17-6-4-3-5-7-17)27-24-20-9-18-8-19(11-20)12-21(24)10-18/h3-7,16,18-24,27H,8-15H2,1-2H3,(H,26,29)/t18?,19?,20?,21?,22-,23+,24?/m1/s1
• InChIKey: QCUAMNIDEUSTAO-BQGYTWMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(adamantan-2-yl)amino]-1-benzyl-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(adamantan-2-ylamino)-1-benzyl-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(2-adamantylamino)-1-benzyl-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.665508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20780772
• LogD (pH = 7.4): 0.65449643
• Log P: 3.5542996
• Molar Refractivity: 117.0581 cm^3
• Polarizability: 46.684677 Å^3
• Polar Surface Area: 44.37 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: 4.31
• LOG S: -3.09
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5