8-(6-aminopyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 430283
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1cc(ncn1)N)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1ncnc(c1)N
• InChI: InChI=1S/C16H25N5O2/c1-2-5-21-10-16(9-12(21)15(22)23)3-6-20(7-4-16)14-8-13(17)18-11-19-14/h8,11-12H,2-7,9-10H2,1H3,(H,22,23)(H2,17,18,19)
• InChIKey: CDTJKDSZASRAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-aminopyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(6-aminopyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(6-amino-4-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.3546977
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7560956
• LogD (pH = 7.4): -1.4486538
• Log P: -1.2636871
• Molar Refractivity: 90.5164 cm^3
• Polarizability: 33.51668 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -4.55