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

• ChemBase ID: 384108
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(N1C[C@H](c2oc(cc2)C)[C@H](C1)NC(=O)C1CCCC1)C
• Canonical SMILES: O=C(C1CCCC1)N[C@H]1CN(C[C@@H]1c1ccc(o1)C)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O4S/c1-11-7-8-15(22-11)13-9-18(23(2,20)21)10-14(13)17-16(19)12-5-3-4-6-12/h7-8,12-14H,3-6,9-10H2,1-2H3,(H,17,19)/t13-,14-/m0/s1
• InChIKey: PNZUNILOFLPEQF-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52920777
• LogD (pH = 7.4): 0.529208
• Log P: 0.529208
• Molar Refractivity: 86.2669 cm^3
• Polarizability: 34.345543 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.42
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3