N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 665498
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: [C@@H]1(c2oc(cc2)C)[C@@H](NC(=O)C2CCOCC2)CN(C1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)c1ccc(o1)C)NC(=O)C1CCOCC1
• InChI: InChI=1S/C18H27N3O4/c1-12-3-4-16(25-12)14-9-21(11-17(22)19-2)10-15(14)20-18(23)13-5-7-24-8-6-13/h3-4,13-15H,5-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15-/m0/s1
• InChIKey: QKNDHGPTEIWVKD-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: N-[(3R*,4S*)-1-[2-(methylamino)-2-oxoethyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.901064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.573549
• LogD (pH = 7.4): -0.59590393
• Log P: -0.5459361
• Molar Refractivity: 93.3477 cm^3
• Polarizability: 36.123257 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -2.21
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5