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

• ChemBase ID: 860289
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCCOC)CCC2)cc(nc1N)OC
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2cc(OC)nc(n2)N)CCC1=O
• InChI: InChI=1S/C18H29N5O3/c1-25-10-4-9-23-13-18(7-5-16(23)24)6-3-8-22(12-18)14-11-15(26-2)21-17(19)20-14/h11H,3-10,12-13H2,1-2H3,(H2,19,20,21)
• InChIKey: KPUUUEUQKKTUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2-amino-6-methoxy-4-pyrimidinyl)-2-(3-methoxypropyl)-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): -0.22840069
• LogD (pH = 7.4): 0.97262436
• Log P: 1.0923182
• Molar Refractivity: 101.8045 cm^3
• Polarizability: 37.764854 Å^3
• Polar Surface Area: 93.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -3.16
• Polar Surface Area: 93.81 Å^2
• Rotatable Bonds: 6