2-cyclopropyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 824120
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc(ccn1)NCC)CCC2)C1CC1
• Canonical SMILES: CCNc1ccnc(n1)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C18H27N5O/c1-2-19-15-7-10-20-17(21-15)22-11-3-8-18(12-22)9-6-16(24)23(13-18)14-4-5-14/h7,10,14H,2-6,8-9,11-13H2,1H3,(H,19,20,21)
• InChIKey: XGQGBKHIGPEBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-8-[4-(ethylamino)-2-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5503939
• LogD (pH = 7.4): 1.6159503
• Log P: 1.7666243
• Molar Refractivity: 96.5721 cm^3
• Polarizability: 35.62579 Å^3
• Polar Surface Area: 61.36 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: 3.17
• LOG S: -4.31
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4