(3S,4S)-4-(dimethylamino)-1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 787296
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N(C)C)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C18H23N3O5/c1-20(2)15-8-21(9-16(15)22)18(23)14-10-26-17(19-14)11-25-13-6-4-12(24-3)5-7-13/h4-7,10,15-16,22H,8-9,11H2,1-3H3/t15-,16-/m0/s1
• InChIKey: IPGGMUDDVHKQCV-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(dimethylamino)-1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(dimethylamino)-1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(dimethylamino)-1-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166091
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3357162
• LogD (pH = 7.4): -0.56272686
• Log P: 0.3578287
• Molar Refractivity: 93.816 cm^3
• Polarizability: 36.313564 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.85
• LOG S: -1.56
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 6