9-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 553563
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: n1c(nc(cc1N1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1)C)N(C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C22H30N6O/c1-17-14-19(25-21(24-17)26(2)3)27-12-9-22(10-13-27)8-7-20(29)28(16-22)15-18-6-4-5-11-23-18/h4-6,11,14H,7-10,12-13,15-16H2,1-3H3
• InChIKey: QDSKUWWAOUYVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3665771
• LogD (pH = 7.4): 1.6623099
• Log P: 2.1432528
• Molar Refractivity: 115.5261 cm^3
• Polarizability: 43.121693 Å^3
• Polar Surface Area: 65.46 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: 2.32
• LOG S: -2.76
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4