8-(4-aminopyrimidin-2-yl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 442465
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(nc(ccn1)N)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)c2nccc(n2)N)CCC1=O
• InChI: InChI=1S/C16H25N5O2/c1-23-10-9-20-11-16(6-3-14(20)22)5-2-8-21(12-16)15-18-7-4-13(17)19-15/h4,7H,2-3,5-6,8-12H2,1H3,(H2,17,18,19)
• InChIKey: ZPQBBLZTSMDOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopyrimidin-2-yl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(4-aminopyrimidin-2-yl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(4-amino-2-pyrimidinyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.66685665
• LogD (pH = 7.4): 0.40901476
• Log P: 0.59557223
• Molar Refractivity: 90.1624 cm^3
• Polarizability: 33.388508 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -2.8
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4