(2S,4R)-4-amino-N-ethyl-1-[3-(1H-1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 469128
• Molecular Formular: C20H30N6O2
• Molecular Mass: 386.4912
• Monoisotopic Mass: 386.24302423
• SMILES: N1(C(=O)C23CC4(n5ncnc5)CC(C3)CC(C2)C4)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C12CC3CC(C1)CC(C2)(C3)n1cncn1)N
• InChI: InChI=1S/C20H30N6O2/c1-2-23-17(27)16-4-15(21)9-25(16)18(28)19-5-13-3-14(6-19)8-20(7-13,10-19)26-12-22-11-24-26/h11-16H,2-10,21H2,1H3,(H,23,27)/t13?,14?,15-,16+,19?,20?/m1/s1
• InChIKey: NKJKARXMOONAMU-YUWGOEJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[3-(1H-1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-{[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.198685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3870864
• LogD (pH = 7.4): -2.1850746
• Log P: -0.44715905
• Molar Refractivity: 115.374 cm^3
• Polarizability: 40.468197 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -2.83
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4