(2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 503712
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccccc1)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccccc1
• InChI: InChI=1S/C18H29N3O2/c1-14(2)21-13-16(20-12-15-7-5-4-6-8-15)11-17(21)18(22)19-9-10-23-3/h4-8,14,16-17,20H,9-13H2,1-3H3,(H,19,22)/t16-,17+/m1/s1
• InChIKey: OIKGCPMQCIKIFD-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.670501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9845464
• LogD (pH = 7.4): -0.5343193
• Log P: 1.3315215
• Molar Refractivity: 92.6514 cm^3
• Polarizability: 36.651714 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -1.29
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6