2-acetyl-8-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 408479
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cnc(nc1)NCCC)CC2)C(=O)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H29N5O3/c1-3-6-20-18-21-10-15(11-22-18)12-23-7-4-19(5-8-23)9-16(17(26)27)24(13-19)14(2)25/h10-11,16H,3-9,12-13H2,1-2H3,(H,26,27)(H,20,21,22)
• InChIKey: CQEXEWBOAZSFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-{[2-(propylamino)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-{[2-(propylamino)-5-pyrimidinyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4392982
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3985763
• LogD (pH = 7.4): -2.468362
• Log P: -2.398693
• Molar Refractivity: 103.7141 cm^3
• Polarizability: 39.128174 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.08
• LOG S: -3.32
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 6