8-(4-aminopyrimidin-2-yl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 749118
• Molecular Formular: C20H33N7O2
• Molecular Mass: 403.52172
• Monoisotopic Mass: 403.26957333
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(ccn1)N)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)c1nccc(n1)N
• InChI: InChI=1S/C20H33N7O2/c1-2-24-12-14-25(15-13-24)8-3-9-27-16-20(29-19(27)28)5-10-26(11-6-20)18-22-7-4-17(21)23-18/h4,7H,2-3,5-6,8-16H2,1H3,(H2,21,22,23)
• InChIKey: SLRHDUCFXPRPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopyrimidin-2-yl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(4-aminopyrimidin-2-yl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(4-aminopyrimidin-2-yl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.721198
• LogD (pH = 7.4): -0.9170317
• Log P: 0.5098641
• Molar Refractivity: 115.0605 cm^3
• Polarizability: 43.069317 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.63
• LOG S: -2.53
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 6