1-(methoxymethyl)-N-[(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutane-1-carboxamide

• ChemBase ID: 744897
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: C(=O)(C1(COC)CCC1)N[C@@H]1[C@H](CN(C1)Cc1onc(c1)C)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(COC)CCC1)Cc1onc(c1)C
• InChI: InChI=1S/C19H31N3O3/c1-4-6-15-10-22(11-16-9-14(2)21-25-16)12-17(15)20-18(23)19(13-24-3)7-5-8-19/h9,15,17H,4-8,10-13H2,1-3H3,(H,20,23)/t15-,17-/m0/s1
• InChIKey: PNUFZPQZZKFGIE-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-N-[(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(methoxymethyl)-N-[(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutane-1-carboxamide
• Synonyms: 1-(methoxymethyl)-N-{(3R*,4S*)-1-[(3-methyl-5-isoxazolyl)methyl]-4-propyl-3-pyrrolidinyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.164916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37416053
• LogD (pH = 7.4): 1.332541
• Log P: 1.8118193
• Molar Refractivity: 97.1174 cm^3
• Polarizability: 37.67755 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.69
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8