1,7'-dimethyl-3',4',5',6',7',8'-hexahydro-1'H-spiro[piperidine-4,2'-pyrido[3,4-d]pyrimidine]-4'-one

• ChemBase ID: 244997
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: C12=C(NC3(NC1=O)CCN(CC3)C)CN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)NC1=C(C(=O)N2)CCN(C1)C
• InChI: InChI=1S/C13H22N4O/c1-16-7-4-13(5-8-16)14-11-9-17(2)6-3-10(11)12(18)15-13/h14H,3-9H2,1-2H3,(H,15,18)
• InChIKey: ORSVCYWWCJMIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7'-dimethyl-3',4',5',6',7',8'-hexahydro-1'H-spiro[piperidine-4,2'-pyrido[3,4-d]pyrimidine]-4'-one
• IUPAC Traditional name: 1,7'-dimethyl-3',5',6',8'-tetrahydro-1'H-spiro[piperidine-4,2'-pyrido[3,4-d]pyrimidine]-4'-one
• Synonyms: 1,7'-dimethyl-5',6',7',8'-tetrahydro-1'H-spiro[piperidine-4,2'-pyrido[3,4-d]pyrimidin]-4'(3'H)-one

Database IDs

• MDL Number: MFCD06385035
• PubChem SID: 164300907
• PubChem CID: 2997888

CALCULATED PROPERTIES

• Acid pKa: 12.1312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.324361
• LogD (pH = 7.4): -1.9351723
• Log P: -0.41275278
• Molar Refractivity: 71.9651 cm^3
• Polarizability: 27.644499 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.834

Product Information

• Purity: 95%