8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 732178
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(N2CC3(CN(C(=O)CC3)C(C)C)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: CC(N1CC2(CCCN(C2)c2ncnc3c2CCC3)CCC1=O)C
• InChI: InChI=1S/C19H28N4O/c1-14(2)23-12-19(9-7-17(23)24)8-4-10-22(11-19)18-15-5-3-6-16(15)20-13-21-18/h13-14H,3-12H2,1-2H3
• InChIKey: CCOQGBZIYTXNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-isopropyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-isopropyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1267688
• LogD (pH = 7.4): 2.4416592
• Log P: 2.4476721
• Molar Refractivity: 96.0973 cm^3
• Polarizability: 36.16545 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -3.64
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2