(3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine

• ChemBase ID: 451038
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: n1c([nH]nc1C1CCOCC1)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)c1[nH]nc(n1)C1CCOCC1)C
• InChI: InChI=1S/C12H21N5O/c1-17-7-9(13)6-10(17)12-14-11(15-16-12)8-2-4-18-5-3-8/h8-10H,2-7,13H2,1H3,(H,14,15,16)/t9-,10-/m0/s1
• InChIKey: RGQMBCFXKPTUKQ-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine
• IUPAC Traditional name: (3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
• Synonyms: (3S,5S)-1-methyl-5-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6475945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1913602
• LogD (pH = 7.4): -1.9589542
• Log P: -1.5757822
• Molar Refractivity: 70.426 cm^3
• Polarizability: 26.887476 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.12
• LOG S: 0.6
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 2