N-[(3S,4R)-4-(4-methoxyphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 638949
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H20N6O2/c1-11(25)23-15-8-24(18-16-17(20-9-19-16)21-10-22-18)7-14(15)12-3-5-13(26-2)6-4-12/h3-6,9-10,14-15H,7-8H2,1-2H3,(H,23,25)(H,19,20,21,22)/t14-,15+/m0/s1
• InChIKey: MWCPZNRGUUZGQU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(9H-purin-6-yl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839267
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7225016
• LogD (pH = 7.4): 0.82674354
• Log P: 0.831478
• Molar Refractivity: 97.2623 cm^3
• Polarizability: 36.991028 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -3.99
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4