8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 326608
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(c2c(ncn1)CCC2)N1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)c1ncnc2c1CCC2
• InChI: InChI=1S/C23H28N4O2/c1-29-18-5-2-4-17(12-18)14-27-15-23(13-21(27)28)8-10-26(11-9-23)22-19-6-3-7-20(19)24-16-25-22/h2,4-5,12,16H,3,6-11,13-15H2,1H3
• InChIKey: HOWZJVJTKAJDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3171382
• LogD (pH = 7.4): 2.6345332
• Log P: 2.640615
• Molar Refractivity: 113.5587 cm^3
• Polarizability: 42.749878 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -4.32
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4