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

• ChemBase ID: 357754
• Molecular Formular: C17H24ClN3O2
• Molecular Mass: 337.84436
• Monoisotopic Mass: 337.1557047
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1ncccc1Cl)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1ncccc1Cl
• InChI: InChI=1S/C17H24ClN3O2/c1-2-8-21-12-17(11-14(21)16(22)23)5-9-20(10-6-17)15-13(18)4-3-7-19-15/h3-4,7,14H,2,5-6,8-12H2,1H3,(H,22,23)
• InChIKey: YVXVTCBBCVENEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 91.4861 cm^3
• Polarizability: 35.158627 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.349187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24427634
• LogD (pH = 7.4): 0.29164678
• Log P: 0.29166526

供应商提供(Chembridge)

• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -6.35