(2S,4R)-4-amino-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 573720
• Molecular Formular: C12H18N6OS
• Molecular Mass: 294.37592
• Monoisotopic Mass: 294.12628023
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C12H18N6OS/c1-7-17-18-6-9(16-12(18)20-7)2-3-14-11(19)10-4-8(13)5-15-10/h6,8,10,15H,2-5,13H2,1H3,(H,14,19)/t8-,10+/m1/s1
• InChIKey: OOZYMJAIXLGJKA-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.81396
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.384458
• LogD (pH = 7.4): -3.250779
• Log P: -0.9595135
• Molar Refractivity: 96.5402 cm^3
• Polarizability: 29.342474 Å^3
• Polar Surface Area: 97.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.67
• LOG S: -1.23
• Polar Surface Area: 97.34 Å^2
• Rotatable Bonds: 4