(3S,4S)-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase ID: 386996
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)26-18-12-24(11-17(18)25)20-15-8-9-21-10-16(15)22-19(23-20)14-6-4-3-5-7-14/h3-7,13,17-18,21,25H,8-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: SIZGCCYMWIIGMG-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-isopropoxy-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-isopropoxy-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.773343
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.28873652
• LogD (pH = 7.4): 2.0440743
• Log P: 2.8390274
• Molar Refractivity: 112.7855 cm^3
• Polarizability: 39.662273 Å^3
• Polar Surface Area: 70.51 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: 0.32
• LOG S: -1.05
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 4