N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 666900
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCS(=O)(=O)C)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-10-15(23-11(2)17-10)16(20)18-14-9-19(6-7-24(3,21)22)8-13(14)12-4-5-12/h12-14H,4-9H2,1-3H3,(H,18,20)/t13-,14+/m1/s1
• InChIKey: WWNGKICWEVMAHG-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-2,4-dimethyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4361124
• LogD (pH = 7.4): -1.4884151
• Log P: -1.442386
• Molar Refractivity: 90.0691 cm^3
• Polarizability: 35.43328 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.14
• LOG S: -2.13
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6