(1S,3R)-N-[3-(furan-2-yl)propyl]-3-[2-(methylsulfanyl)acetamido]cyclopentane-1-carboxamide

• ChemBase ID: 842515
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: C(=O)([C@@H]1C[C@H](NC(=O)CSC)CC1)NCCCc1occc1
• Canonical SMILES: CSCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)NCCCc1ccco1
• InChI: InChI=1S/C16H24N2O3S/c1-22-11-15(19)18-13-7-6-12(10-13)16(20)17-8-2-4-14-5-3-9-21-14/h3,5,9,12-13H,2,4,6-8,10-11H2,1H3,(H,17,20)(H,18,19)/t12-,13+/m0/s1
• InChIKey: OXFHPZHJRQPJPV-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-N-[3-(furan-2-yl)propyl]-3-[2-(methylsulfanyl)acetamido]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-N-[3-(furan-2-yl)propyl]-3-[2-(methylsulfanyl)acetamido]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-N-[3-(2-furyl)propyl]-3-{[(methylthio)acetyl]amino}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.971382
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1631842
• LogD (pH = 7.4): 1.1631844
• Log P: 1.1631844
• Molar Refractivity: 87.7283 cm^3
• Polarizability: 34.065277 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.8
• LOG S: -2.25
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 8