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

• ChemBase ID: 462469
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1nc(ncc1)CC)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1ccnc(n1)CC
• InChI: InChI=1S/C19H30N4O2/c1-3-9-23-14-19(12-16(23)18(24)25)6-10-22(11-7-19)13-15-5-8-20-17(4-2)21-15/h5,8,16H,3-4,6-7,9-14H2,1-2H3,(H,24,25)
• InChIKey: GEAJCZMQXOUUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7773734
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1256354
• LogD (pH = 7.4): -1.3528367
• Log P: -0.7089692
• Molar Refractivity: 98.0322 cm^3
• Polarizability: 38.190548 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.94
• LOG S: -4.6
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6