2-[2-(dimethylamino)ethyl]-9-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 328724
• Molecular Formular: C21H36N6O
• Molecular Mass: 388.55014
• Monoisotopic Mass: 388.2950598
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)NCCC)CC2)CCN(C)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C21H36N6O/c1-4-9-22-20-23-14-18(15-24-20)16-26-10-7-21(8-11-26)6-5-19(28)27(17-21)13-12-25(2)3/h14-15H,4-13,16-17H2,1-3H3,(H,22,23,24)
• InChIKey: CBKJVVODKSAKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-9-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-9-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-9-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871959
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.4147673
• LogD (pH = 7.4): -0.8933039
• Log P: 0.9252146
• Molar Refractivity: 115.8586 cm^3
• Polarizability: 43.785465 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -3.03
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 8