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

• ChemBase ID: 837371
• Molecular Formular: C21H37N3O2
• Molecular Mass: 363.53738
• Monoisotopic Mass: 363.28857744
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](NC2C3CC4CC2CC(C3)C4)C1)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C21H37N3O2/c1-13(2)24-12-18(11-19(24)21(25)22-4-5-26-3)23-20-16-7-14-6-15(9-16)10-17(20)8-14/h13-20,23H,4-12H2,1-3H3,(H,22,25)/t14?,15?,16?,17?,18-,19-,20?/m0/s1
• InChIKey: VLMXAWFOHAMDJP-LYSNUAOQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.659797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5916909
• LogD (pH = 7.4): -1.1175021
• Log P: 1.782851
• Molar Refractivity: 103.489 cm^3
• Polarizability: 41.44505 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -1.74
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5