methyl (2S,4S,5R)-1,2-dimethyl-4-{[2-(3-methyl-1H-pyrazol-1-yl)ethyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylate

• ChemBase ID: 790922
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCCn1nc(cc1)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCCn1ccc(n1)C
• InChI: InChI=1S/C22H30N4O3/c1-15-8-6-7-9-17(15)19-18(14-22(3,25(19)4)21(28)29-5)20(27)23-11-13-26-12-10-16(2)24-26/h6-10,12,18-19H,11,13-14H2,1-5H3,(H,23,27)/t18-,19-,22-/m0/s1
• InChIKey: QSOWMLVXVZJXPL-IPJJNNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-1,2-dimethyl-4-{[2-(3-methyl-1H-pyrazol-1-yl)ethyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[2-(3-methylpyrazol-1-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-({[2-(3-methyl-1H-pyrazol-1-yl)ethyl]amino}carbonyl)-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.563649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17658928
• LogD (pH = 7.4): 1.8704453
• Log P: 2.3185647
• Molar Refractivity: 122.5541 cm^3
• Polarizability: 43.286037 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.05
• LOG S: -4.08
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6