8-(5-carboxypyridin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 792432
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1ncc(C(=O)O)cc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-2-7-21-12-18(10-14(21)17(24)25)5-8-20(9-6-18)15-4-3-13(11-19-15)16(22)23/h3-4,11,14H,2,5-10,12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: PIJLPRMMTCVDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-carboxypyridin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(5-carboxypyridin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(5-carboxy-2-pyridinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.220082
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.9977927
• LogD (pH = 7.4): -3.8674414
• Log P: -2.897745
• Molar Refractivity: 93.9375 cm^3
• Polarizability: 35.62488 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.59
• LOG S: -5.16
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 5