(2S,4S)-4-amino-1-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase ID: 545241
• Molecular Formular: C10H18N6OS
• Molecular Mass: 270.35452
• Monoisotopic Mass: 270.12628023
• SMILES: N1([C@H](C(=O)NCCSc2[nH]nnc2)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCSc1cnn[nH]1)C
• InChI: InChI=1S/C10H18N6OS/c1-16-6-7(11)4-8(16)10(17)12-2-3-18-9-5-13-15-14-9/h5,7-8H,2-4,6,11H2,1H3,(H,12,17)(H,13,14,15)/t7-,8-/m0/s1
• InChIKey: OUFSXWHFKMYENW-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-methyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5580945
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.3549123
• LogD (pH = 7.4): -3.1064901
• Log P: -2.866043
• Molar Refractivity: 71.4021 cm^3
• Polarizability: 27.621178 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.36
• LOG S: -1.32
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5