methyl (2S,4R)-1-methyl-4-[3-(trimethyl-1H-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxylate

• ChemBase ID: 417204
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C16H26N4O3/c1-10-11(2)18-20(12(10)3)7-6-15(21)17-13-8-14(16(22)23-5)19(4)9-13/h13-14H,6-9H2,1-5H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: RWUVAFRQHCZPEN-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-[3-(trimethyl-1H-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-[3-(trimethylpyrazol-1-yl)propanamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-methyl-4-{[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]amino}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.472151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42494956
• LogD (pH = 7.4): 0.16371624
• Log P: 0.1798683
• Molar Refractivity: 98.4314 cm^3
• Polarizability: 33.647774 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.22
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6