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

• ChemBase ID: 424939
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(nc(ccn1)N)N1CC2(CN(C(=O)CC2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCCN(C2)c1nccc(n1)N
• InChI: InChI=1S/C21H27N5O/c22-18-8-12-23-20(24-18)26-13-4-10-21(16-26)11-7-19(27)25(15-21)14-9-17-5-2-1-3-6-17/h1-3,5-6,8,12H,4,7,9-11,13-16H2,(H2,22,23,24)
• InChIKey: RGLNTJSIWKIHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-aminopyrimidin-2-yl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(4-aminopyrimidin-2-yl)-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(4-amino-2-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): 1.3932532
• LogD (pH = 7.4): 2.4691246
• Log P: 2.655682
• Molar Refractivity: 108.4865 cm^3
• Polarizability: 40.415257 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: 3.67
• LOG S: -5.0
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4