(3R,4S)-4-cyclopropyl-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 593136
• Molecular Formular: C14H20N2OS2
• Molecular Mass: 296.4514
• Monoisotopic Mass: 296.10170527
• SMILES: N1(C(=O)c2sc(cc2)SCC)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C14H20N2OS2/c1-2-18-13-6-5-12(19-13)14(17)16-7-10(9-3-4-9)11(15)8-16/h5-6,9-11H,2-4,7-8,15H2,1H3/t10-,11+/m1/s1
• InChIKey: HZQPHUXMQVDSDZ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-{[5-(ethylthio)-2-thienyl]carbonyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8492064
• LogD (pH = 7.4): 0.15530276
• Log P: 2.1297662
• Molar Refractivity: 80.8165 cm^3
• Polarizability: 31.540552 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.23
• LOG S: -3.27
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4