8-(4-aminopyrimidin-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 781595
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1c(N2CCC3(CN(C(=O)C3)Cc3cc(OC)ccc3)CC2)nccc1N
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)c1nccc(n1)N
• InChI: InChI=1S/C20H25N5O2/c1-27-16-4-2-3-15(11-16)13-25-14-20(12-18(25)26)6-9-24(10-7-20)19-22-8-5-17(21)23-19/h2-5,8,11H,6-7,9-10,12-14H2,1H3,(H2,21,22,23)
• InChIKey: JCGMPILOUSUGGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopyrimidin-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(4-aminopyrimidin-2-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(4-amino-2-pyrimidinyl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3442859
• LogD (pH = 7.4): 1.4203359
• Log P: 1.6088735
• Molar Refractivity: 105.7477 cm^3
• Polarizability: 39.2567 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: 2.69
• LOG S: -4.18
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4