N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 574915
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1nc(sc1)N)Cc1ncccc1
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C17H21N5O2S/c18-17-21-14(11-25-17)5-3-7-20-16(24)12-8-15(23)22(9-12)10-13-4-1-2-6-19-13/h1-2,4,6,11-12H,3,5,7-10H2,(H2,18,21)(H,20,24)
• InChIKey: RQGFDCFMHNYYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.83
• LOG S: -1.12
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 94.8198 cm^3
• Polarizability: 36.24628 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.094757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20650426
• LogD (pH = 7.4): -0.12761304
• Log P: -0.12653944