8-(6-aminopyrimidin-4-yl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 474920
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(ncn1)N)CCC2)CCc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCCN(C2)c1ncnc(c1)N
• InChI: InChI=1S/C21H27N5O/c22-18-13-19(24-16-23-18)25-11-4-9-21(14-25)10-7-20(27)26(15-21)12-8-17-5-2-1-3-6-17/h1-3,5-6,13,16H,4,7-12,14-15H2,(H2,22,23,24)
• InChIKey: QPQFUJYYJOAHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0350087
• LogD (pH = 7.4): 2.3557181
• Log P: 2.5713534
• Molar Refractivity: 108.854 cm^3
• Polarizability: 40.410995 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -4.14
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4