(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 468811
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: c1(nc(cc(n1)C)NC)N1CCC2([C@@H](C[C@@H]2OCCN(C)C)O)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCN(C)C
• InChI: InChI=1S/C18H31N5O2/c1-13-11-16(19-2)21-17(20-13)23-7-5-18(6-8-23)14(24)12-15(18)25-10-9-22(3)4/h11,14-15,24H,5-10,12H2,1-4H3,(H,19,20,21)/t14-,15+/m1/s1
• InChIKey: VMDYSUTUBRWROP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-[2-(dimethylamino)ethoxy]-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681757
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.330707
• LogD (pH = 7.4): -1.4282908
• Log P: 0.5808012
• Molar Refractivity: 101.9179 cm^3
• Polarizability: 37.909286 Å^3
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.5
• LOG S: -2.02
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 6