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

• ChemBase ID: 662991
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCc3ncccc3)CC2)nccc1N(C)C
• Canonical SMILES: CN(c1ccnc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1)C
• InChI: InChI=1S/C22H30N6O/c1-26(2)19-7-13-24-21(25-19)27-15-10-22(11-16-27)9-6-20(29)28(17-22)14-8-18-5-3-4-12-23-18/h3-5,7,12-13H,6,8-11,14-17H2,1-2H3
• InChIKey: IFWCEQPTRWIYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0151193
• LogD (pH = 7.4): 2.11383
• Log P: 2.2488954
• Molar Refractivity: 115.634 cm^3
• Polarizability: 43.200737 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -3.24
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5