(3R,4S)-4-(3-methoxyphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-amine

• ChemBase ID: 400134
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H18N6O/c1-23-11-4-2-3-10(5-11)12-6-22(7-13(12)17)16-14-15(19-8-18-14)20-9-21-16/h2-5,8-9,12-13H,6-7,17H2,1H3,(H,18,19,20,21)/t12-,13+/m1/s1
• InChIKey: AYKARLAIKYRSKC-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(3-methoxyphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-(3-methoxyphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-(3-methoxyphenyl)-1-(9H-purin-6-yl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.02452
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9857012
• LogD (pH = 7.4): -1.1046367
• Log P: 0.5461126
• Molar Refractivity: 87.8185 cm^3
• Polarizability: 33.535233 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.64
• LOG S: -1.86
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 3