N-[(3S,4R)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 845024
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)C3CC3)C2)c2ccc(cc2)C)nc(sc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H23N3O2S/c1-12-3-5-14(6-4-12)16-9-23(20(25)18-11-26-13(2)21-18)10-17(16)22-19(24)15-7-8-15/h3-6,11,15-17H,7-10H2,1-2H3,(H,22,24)/t16-,17+/m0/s1
• InChIKey: XNNWYGWLDVLLCK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-pyrrolidinyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.078704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.315353
• LogD (pH = 7.4): 2.3153558
• Log P: 2.3153558
• Molar Refractivity: 101.1189 cm^3
• Polarizability: 38.57137 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.94
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4