8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 398216
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2cnc(nc2C)C2CC2)CCC1=O
• InChI: InChI=1S/C20H28N4O2/c1-3-23-12-20(9-7-17(23)25)8-4-10-24(13-20)19(26)16-11-21-18(15-5-6-15)22-14(16)2/h11,15H,3-10,12-13H2,1-2H3
• InChIKey: RFVGJFFAJJTKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.39
• LOG S: -2.13

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1830969
• LogD (pH = 7.4): 1.1831908
• Log P: 1.183192
• Molar Refractivity: 99.9659 cm^3
• Polarizability: 37.88545 Å^3
• Polar Surface Area: 66.4 Å^2