(1R,3S)-3-methoxy-7-[2-(phenylamino)pyrimidine-5-carbonyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 731949
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)c1cnc(nc1)Nc1ccccc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cnc(nc1)Nc1ccccc1)O
• InChI: InChI=1S/C20H24N4O3/c1-27-17-11-16(25)20(17)7-9-24(10-8-20)18(26)14-12-21-19(22-13-14)23-15-5-3-2-4-6-15/h2-6,12-13,16-17,25H,7-11H2,1H3,(H,21,22,23)/t16-,17+/m1/s1
• InChIKey: JAAFKWXZXFEDPY-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-[2-(phenylamino)pyrimidine-5-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-[2-(phenylamino)pyrimidine-5-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(2-anilinopyrimidin-5-yl)carbonyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.80661
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9934199
• LogD (pH = 7.4): 0.9934234
• Log P: 0.99342513
• Molar Refractivity: 101.7294 cm^3
• Polarizability: 38.557114 Å^3
• Polar Surface Area: 87.58 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: -0.09
• LOG S: -3.12
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 4