1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase ID: 343286
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: n1(c(nnc1)SCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CSc1nncn1C
• InChI: InChI=1S/C15H25N5O2S/c1-18-11-16-17-15(18)23-10-14(22)20-7-12(13(8-20)9-21)6-19-4-2-3-5-19/h11-13,21H,2-10H2,1H3/t12-,13-/m1/s1
• InChIKey: ZWLJZGSBDXDKRM-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• Synonyms: [(3R*,4R*)-1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.671392
• LogD (pH = 7.4): -3.33988
• Log P: -1.3024304
• Molar Refractivity: 93.6175 cm^3
• Polarizability: 35.134617 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.27
• LOG S: -2.76
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 6