(3S,4S)-1-(2-amino-9H-purin-6-yl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 765598
• Molecular Formular: C15H15N7O2
• Molecular Mass: 325.3253
• Monoisotopic Mass: 325.12872276
• SMILES: c1(N2C[C@H]([C@@H](C2)c2ncccc2)C(=O)O)c2c(nc(n1)N)[nH]cn2
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C15H15N7O2/c16-15-20-12-11(18-7-19-12)13(21-15)22-5-8(9(6-22)14(23)24)10-3-1-2-4-17-10/h1-4,7-9H,5-6H2,(H,23,24)(H3,16,18,19,20,21)/t8-,9-/m1/s1
• InChIKey: RVNMDEKYUWBVQR-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-amino-9H-purin-6-yl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2-amino-9H-purin-6-yl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(2-amino-9H-purin-6-yl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6591003
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.2231445
• LogD (pH = 7.4): -2.7398832
• Log P: -0.42580777
• Molar Refractivity: 86.5356 cm^3
• Polarizability: 32.21758 Å^3
• Polar Surface Area: 133.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.56
• LOG S: -0.36
• Polar Surface Area: 133.91 Å^2
• Rotatable Bonds: 3