8-(2-amino-9H-purin-6-yl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 630652
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C19H21N7O/c20-18-23-15-14(21-11-22-15)16(24-18)26-8-6-19(7-9-26)10-13(17(27)25-19)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,25,27)(H3,20,21,22,23,24)
• InChIKey: NBEBKBGELCSVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-9H-purin-6-yl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(2-amino-9H-purin-6-yl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(2-amino-9H-purin-6-yl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.705818
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1130733
• LogD (pH = 7.4): 1.1114681
• Log P: 1.1134034
• Molar Refractivity: 103.2539 cm^3
• Polarizability: 38.55519 Å^3
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.21
• LOG S: -2.88
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 2