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

• ChemBase ID: 647429
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1ncc(cc1)CC)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(cn1)CC
• InChI: InChI=1S/C20H31N3O2/c1-3-9-23-15-20(12-18(23)19(24)25)7-10-22(11-8-20)14-17-6-5-16(4-2)13-21-17/h5-6,13,18H,3-4,7-12,14-15H2,1-2H3,(H,24,25)
• InChIKey: BNWHRXKFSJRGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6175368
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5679555
• LogD (pH = 7.4): -0.7933544
• Log P: -0.08662397
• Molar Refractivity: 99.6019 cm^3
• Polarizability: 39.07818 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -4.34
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6