(2S,4R)-4-amino-N-ethyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 626057
• Molecular Formular: C11H18N4OS
• Molecular Mass: 254.35182
• Monoisotopic Mass: 254.12013222
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1ncsc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cscn1)N
• InChI: InChI=1S/C11H18N4OS/c1-2-13-11(16)10-3-8(12)4-15(10)5-9-6-17-7-14-9/h6-8,10H,2-5,12H2,1H3,(H,13,16)/t8-,10+/m1/s1
• InChIKey: WSLANDKSLBTWKM-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-(1,3-thiazol-4-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7092273
• LogD (pH = 7.4): -2.667014
• Log P: -0.7303937
• Molar Refractivity: 67.1007 cm^3
• Polarizability: 26.389591 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.53
• LOG S: -1.06
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4