N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5-methoxyfuran-2-carboxamide

• ChemBase ID: 794666
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1oc(cc1)OC)C1CC1)C
• Canonical SMILES: COc1ccc(o1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H20N2O5S/c1-20-13-6-5-12(21-13)14(17)15-11-8-16(22(2,18)19)7-10(11)9-3-4-9/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,15,17)/t10-,11+/m1/s1
• InChIKey: XMWPNAZGVUCSKI-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5-methoxyfuran-2-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5-methoxyfuran-2-carboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-5-methoxy-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.101008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52460647
• LogD (pH = 7.4): -0.5246066
• Log P: -0.52460647
• Molar Refractivity: 78.3622 cm^3
• Polarizability: 31.297426 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -2.0
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4