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

• ChemBase ID: 404507
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(nc(ccn1)N)N1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)c1nccc(n1)N
• InChI: InChI=1S/C18H27N5O/c19-15-7-10-20-17(21-15)22-11-3-8-18(12-22)9-6-16(24)23(13-18)14-4-1-2-5-14/h7,10,14H,1-6,8-9,11-13H2,(H2,19,20,21)
• InChIKey: GCQMSWJSGIACDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7348202
• LogD (pH = 7.4): 1.8106922
• Log P: 1.9972496
• Molar Refractivity: 95.5321 cm^3
• Polarizability: 35.626297 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.15
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2