N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 467881
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C15H22N4O2S/c1-9-17-13(8-22-9)15(21)18-12-6-19(7-14(20)16-2)5-11(12)10-3-4-10/h8,10-12H,3-7H2,1-2H3,(H,16,20)(H,18,21)/t11-,12+/m1/s1
• InChIKey: HEDYTCKTXGCLFM-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7043079
• LogD (pH = 7.4): -0.32722762
• Log P: -0.17598142
• Molar Refractivity: 84.4632 cm^3
• Polarizability: 32.469578 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -2.96
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5