8-(6-aminopyrimidin-4-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 557162
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(ncn1)N)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)c1ncnc(c1)N
• InChI: InChI=1S/C20H25N5O2/c1-27-16-4-2-3-15(9-16)12-25-13-20(11-19(25)26)5-7-24(8-6-20)18-10-17(21)22-14-23-18/h2-4,9-10,14H,5-8,11-13H2,1H3,(H2,21,22,23)
• InChIKey: STIVWSBXOXORQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-aminopyrimidin-4-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(6-aminopyrimidin-4-yl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(6-amino-4-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): -0.015114257
• LogD (pH = 7.4): 1.306854
• Log P: 1.524545
• Molar Refractivity: 106.1152 cm^3
• Polarizability: 39.252495 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: 1.6
• LOG S: -3.25
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4