(2R)-1-(3-cyclopropaneamido-4-methylbenzoyl)pyrrolidine-2-carboxamide

• ChemBase ID: 676156
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N1(C(=O)c2cc(NC(=O)C3CC3)c(cc2)C)[C@@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C17H21N3O3/c1-10-4-5-12(9-13(10)19-16(22)11-6-7-11)17(23)20-8-2-3-14(20)15(18)21/h4-5,9,11,14H,2-3,6-8H2,1H3,(H2,18,21)(H,19,22)/t14-/m1/s1
• InChIKey: GWGFNZZNRNMFPP-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-(3-cyclopropaneamido-4-methylbenzoyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-(3-cyclopropaneamido-4-methylbenzoyl)pyrrolidine-2-carboxamide
• Synonyms: (2R)-1-{3-[(cyclopropylcarbonyl)amino]-4-methylbenzoyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.782397
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0909606
• LogD (pH = 7.4): 1.0909605
• Log P: 1.0909606
• Molar Refractivity: 87.4263 cm^3
• Polarizability: 32.480927 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.03
• LOG S: -2.84
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4