(1R,3S)-3-methoxy-7-[6-(morpholin-4-yl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 334102
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(c1cc(N3CCOCC3)ncn1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)c1ncnc(c1)N1CCOCC1)O
• InChI: InChI=1S/C17H26N4O3/c1-23-14-10-13(22)17(14)2-4-20(5-3-17)15-11-16(19-12-18-15)21-6-8-24-9-7-21/h11-14,22H,2-10H2,1H3/t13-,14+/m1/s1
• InChIKey: JJZUAIAFHXYHPD-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-[6-(morpholin-4-yl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-[6-(morpholin-4-yl)pyrimidin-4-yl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-[6-(4-morpholinyl)-4-pyrimidinyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681802
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.52811956
• LogD (pH = 7.4): 0.6528475
• Log P: 0.76322323
• Molar Refractivity: 92.9841 cm^3
• Polarizability: 34.612083 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -1.47
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 3