(3S,4R)-3-cyclopropyl-N,N-dimethyl-4-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamido)pyrrolidine-1-carboxamide

• ChemBase ID: 865872
• Molecular Formular: C18H27N5O2S
• Molecular Mass: 377.50428
• Monoisotopic Mass: 377.18854613
• SMILES: N1(C(=O)N(C)C)C[C@@H]([C@H](C1)NC(=O)Cc1n2c(=NCCC2)sc1)C1CC1
• Canonical SMILES: O=C(Cc1csc2=NCCCn12)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H27N5O2S/c1-21(2)18(25)22-9-14(12-4-5-12)15(10-22)20-16(24)8-13-11-26-17-19-6-3-7-23(13)17/h11-12,14-15H,3-10H2,1-2H3,(H,20,24)/t14-,15+/m1/s1
• InChIKey: SHYMSHRVXJSPTG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-cyclopropyl-N,N-dimethyl-4-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamido)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-3-cyclopropyl-N,N-dimethyl-4-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamido)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-3-cyclopropyl-4-[(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)amino]-N,N-dimethylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7731072
• LogD (pH = 7.4): -0.60773253
• Log P: -0.5183485
• Molar Refractivity: 103.7406 cm^3
• Polarizability: 39.267868 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.39
• LOG S: -2.29
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 4