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

• ChemBase ID: 376453
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCc3ncccc3)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H28N6O/c1-22-18-6-12-24-20(25-18)26-14-9-21(10-15-26)8-5-19(28)27(16-21)13-7-17-4-2-3-11-23-17/h2-4,6,11-12H,5,7-10,13-16H2,1H3,(H,22,24,25)
• InChIKey: YPDYFVATLGJWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.34049183
• LogD (pH = 7.4): 1.4534037
• Log P: 1.6136297
• Molar Refractivity: 111.3992 cm^3
• Polarizability: 41.361164 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -3.11
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5