5-(methoxymethyl)-N-[(3R,4S)-1-[2-(methylcarbamoyl)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]furan-2-carboxamide

• ChemBase ID: 714839
• Molecular Formular: C18H29N3O4
• Molecular Mass: 351.44056
• Monoisotopic Mass: 351.21580642
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCC(=O)NC)C(C)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCC(=O)NC
• InChI: InChI=1S/C18H29N3O4/c1-12(2)14-9-21(8-7-17(22)19-3)10-15(14)20-18(23)16-6-5-13(25-16)11-24-4/h5-6,12,14-15H,7-11H2,1-4H3,(H,19,22)(H,20,23)/t14-,15+/m1/s1
• InChIKey: IDQJKXVZOBSQLE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-[(3R,4S)-1-[2-(methylcarbamoyl)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[2-(methylcarbamoyl)ethyl]pyrrolidin-3-yl]-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[3-(methylamino)-3-oxopropyl]-3-pyrrolidinyl}-5-(methoxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.831021
• LogD (pH = 7.4): -1.1339142
• Log P: 0.21307388
• Molar Refractivity: 95.5232 cm^3
• Polarizability: 36.70777 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.24
• LOG S: -3.28
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8