N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-3-(methylsulfanyl)propanamide

• ChemBase ID: 398930
• Molecular Formular: C16H28N2OS
• Molecular Mass: 296.47132
• Monoisotopic Mass: 296.19223453
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCSC)C1CC1)C1CCCC1
• Canonical SMILES: CSCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCC1
• InChI: InChI=1S/C16H28N2OS/c1-20-9-8-16(19)17-15-11-18(13-4-2-3-5-13)10-14(15)12-6-7-12/h12-15H,2-11H2,1H3,(H,17,19)/t14-,15+/m1/s1
• InChIKey: HBNJBYRCRSUULK-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-3-(methylsulfanyl)propanamide
• Synonyms: N-[(3R*,4S*)-1-cyclopentyl-4-cyclopropyl-3-pyrrolidinyl]-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.976998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1117985
• LogD (pH = 7.4): -0.014101747
• Log P: 2.3202648
• Molar Refractivity: 85.2065 cm^3
• Polarizability: 33.807213 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.37
• LOG S: -3.39
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6