N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase ID: 329431
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: [C@@H]1(c2oc(cc2)C)[C@@H](NC(=O)C2CCC2)CN(C1)CCS(=O)(=O)C
• Canonical SMILES: O=C(C1CCC1)N[C@H]1CN(C[C@@H]1c1ccc(o1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-12-6-7-16(23-12)14-10-19(8-9-24(2,21)22)11-15(14)18-17(20)13-4-3-5-13/h6-7,13-15H,3-5,8-11H2,1-2H3,(H,18,20)/t14-,15-/m0/s1
• InChIKey: LTXOTVRNZWTJIT-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]cyclobutanecarboxamide
• Synonyms: N-{(3R*,4S*)-4-(5-methyl-2-furyl)-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.953263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65542114
• LogD (pH = 7.4): 0.021104546
• Log P: 0.042398736
• Molar Refractivity: 91.8611 cm^3
• Polarizability: 36.552544 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -2.49
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6