9-(6-aminopyrimidin-4-yl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 728976
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1cc(ncn1)N)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)c2ncnc(c2)N)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-2-25-14-21(13-17(20(25)27)16-6-4-3-5-7-16)8-10-26(11-9-21)19-12-18(22)23-15-24-19/h3-7,12,15,17H,2,8-11,13-14H2,1H3,(H2,22,23,24)
• InChIKey: NPHCNETYNZMROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-aminopyrimidin-4-yl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(6-aminopyrimidin-4-yl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(6-amino-4-pyrimidinyl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8962484
• LogD (pH = 7.4): 2.2182176
• Log P: 2.43591
• Molar Refractivity: 109.0585 cm^3
• Polarizability: 40.40943 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -4.03
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3