(3S,5S)-5-[1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1-methylpyrrolidin-3-amine

• ChemBase ID: 573817
• Molecular Formular: C19H27N5S
• Molecular Mass: 357.51618
• Monoisotopic Mass: 357.19871689
• SMILES: c1(n(nc(n1)CCSC)c1cc2c(cc1)CCC2)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: CSCCc1nn(c(n1)[C@@H]1C[C@@H](CN1C)N)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H27N5S/c1-23-12-15(20)11-17(23)19-21-18(8-9-25-2)22-24(19)16-7-6-13-4-3-5-14(13)10-16/h6-7,10,15,17H,3-5,8-9,11-12,20H2,1-2H3/t15-,17-/m0/s1
• InChIKey: URPQFPJILNBTLB-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-5-[1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1-methylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,5S)-5-[2-(2,3-dihydro-1H-inden-5-yl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-1-methylpyrrolidin-3-amine
• Synonyms: (3S,5S)-5-{1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-1-methylpyrrolidin-3-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -3.37
• Polar Surface Area: 59.97 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.005228885
• LogD (pH = 7.4): 1.1936103
• Log P: 3.1924443
• Molar Refractivity: 106.312 cm^3
• Polarizability: 41.20814 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 5