(2S,4R)-4-amino-N,N-diethyl-1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 639325
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1nc(c[nH]1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1[nH]cc(n1)C)N)CC
• InChI: InChI=1S/C14H23N5O2/c1-4-18(5-2)13(20)11-6-10(15)8-19(11)14(21)12-16-7-9(3)17-12/h7,10-11H,4-6,8,15H2,1-3H3,(H,16,17)/t10-,11+/m1/s1
• InChIKey: YSKSIMHLWZSLCP-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N,N-diethyl-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.223834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0845237
• LogD (pH = 7.4): -2.8807433
• Log P: -1.1431336
• Molar Refractivity: 79.4124 cm^3
• Polarizability: 30.37203 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.27
• LOG S: -1.56
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4