N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 319125
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: c12c(N3CCC(N[C@H]4CN(C[C@@H]4OC)C(C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC1CCN(CC1)c1ncnc2c1nc[nH]2)C(C)C
• InChI: InChI=1S/C18H29N7O/c1-12(2)25-8-14(15(9-25)26-3)23-13-4-6-24(7-5-13)18-16-17(20-10-19-16)21-11-22-18/h10-15,23H,4-9H2,1-3H3,(H,19,20,21,22)/t14-,15-/m0/s1
• InChIKey: ZAXFHLVNPCGJHL-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.995509
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.3715856
• LogD (pH = 7.4): -1.3406417
• Log P: 0.2997599
• Molar Refractivity: 102.0853 cm^3
• Polarizability: 39.568577 Å^3
• Polar Surface Area: 82.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.33
• LOG S: -1.95
• Polar Surface Area: 82.2 Å^2
• Rotatable Bonds: 5