8-(2-amino-6-methoxypyrimidin-4-yl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 314718
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C18H30N6O2/c1-22(2)9-10-24-13-18(7-5-16(24)25)6-4-8-23(12-18)14-11-15(26-3)21-17(19)20-14/h11H,4-10,12-13H2,1-3H3,(H2,19,20,21)
• InChIKey: QQJCKWFJBCRYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2-amino-6-methoxy-4-pyrimidinyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354849
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.077417
• LogD (pH = 7.4): -0.12107831
• Log P: 1.0979785
• Molar Refractivity: 103.9147 cm^3
• Polarizability: 38.575066 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -3.09
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 5