(3S,4S)-4-cyclopropyl-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 571625
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O
• Canonical SMILES: Cc1nc2n(n1)c(O)cc(n2)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H19N5O3/c1-8-16-15-17-10(4-13(21)20(15)18-8)5-19-6-11(9-2-3-9)12(7-19)14(22)23/h4,9,11-12,21H,2-3,5-7H2,1H3,(H,22,23)/t11-,12+/m0/s1
• InChIKey: BTGIASVCSAMZQZ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.02
• LOG S: -3.57
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 2

JChem

• Molar Refractivity: 92.9299 cm^3
• Polarizability: 31.133745 Å^3
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.7151816
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.810099
• LogD (pH = 7.4): -1.9821892
• Log P: -1.810176