(2S,4R)-1-benzyl-4-(cyclooctylamino)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 598997
• Molecular Formular: C23H37N3O
• Molecular Mass: 371.55938
• Monoisotopic Mass: 371.29366282
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCCCCCC1)Cc1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC1CCCCCCC1)C
• InChI: InChI=1S/C23H37N3O/c1-18(2)24-23(27)22-15-21(25-20-13-9-4-3-5-10-14-20)17-26(22)16-19-11-7-6-8-12-19/h6-8,11-12,18,20-22,25H,3-5,9-10,13-17H2,1-2H3,(H,24,27)/t21-,22+/m1/s1
• InChIKey: YZFKNVMQKIQMFB-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-benzyl-4-(cyclooctylamino)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-benzyl-4-(cyclooctylamino)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-benzyl-4-(cyclooctylamino)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.78194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6997678
• LogD (pH = 7.4): 1.2970735
• Log P: 4.066905
• Molar Refractivity: 111.8241 cm^3
• Polarizability: 44.46641 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: 4.8
• LOG S: -2.82
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5