2-[3-(dimethylamino)propyl]-9-[6-(dimethylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 454443
• Molecular Formular: C20H34N6O
• Molecular Mass: 374.52356
• Monoisotopic Mass: 374.27940974
• SMILES: c1(cc(ncn1)N(C)C)N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN1CC2(CCC1=O)CCN(CC2)c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C20H34N6O/c1-23(2)10-5-11-26-15-20(7-6-19(26)27)8-12-25(13-9-20)18-14-17(24(3)4)21-16-22-18/h14,16H,5-13,15H2,1-4H3
• InChIKey: SNMBTKNHCAWDEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propyl]-9-[6-(dimethylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(dimethylamino)propyl]-9-[6-(dimethylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(dimethylamino)propyl]-9-[6-(dimethylamino)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.2755034
• LogD (pH = 7.4): -0.6104524
• Log P: 1.4178858
• Molar Refractivity: 112.2531 cm^3
• Polarizability: 41.55314 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -3.37
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6