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

• ChemBase ID: 575550
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cnc(nc1)NCC)O
• InChI: InChI=1S/C17H27N5O3/c1-2-19-16-20-10-12(11-21-16)15(24)22-6-3-17(4-7-22)13(23)9-14(17)25-8-5-18/h10-11,13-14,23H,2-9,18H2,1H3,(H,19,20,21)/t13-,14+/m1/s1
• InChIKey: BBRBBAWPRGJLDZ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-[2-(ethylamino)pyrimidine-5-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-[2-(ethylamino)pyrimidine-5-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.592244
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.3970456
• LogD (pH = 7.4): -3.42095
• Log P: -1.4138983
• Molar Refractivity: 96.1354 cm^3
• Polarizability: 36.045555 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.83
• LOG S: -1.5
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 6