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

• ChemBase ID: 706116
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(ncn1)N)CC2)CCCc1ccccc1
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)c1ncnc(c1)N
• InChI: InChI=1S/C21H27N5O/c22-18-13-19(24-16-23-18)25-11-8-21(9-12-25)14-20(27)26(15-21)10-4-7-17-5-2-1-3-6-17/h1-3,5-6,13,16H,4,7-12,14-15H2,(H2,22,23,24)
• InChIKey: VCJVYDUKJPKWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-aminopyrimidin-4-yl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(6-aminopyrimidin-4-yl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(6-amino-4-pyrimidinyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.87578666
• LogD (pH = 7.4): 2.197755
• Log P: 2.415446
• Molar Refractivity: 109.008 cm^3
• Polarizability: 40.41118 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• 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: 5