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

• ChemBase ID: 337219
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1C(C(=O)O)CC2(C1)CCN(Cc1nccc(c1)OC)CC2
• Canonical SMILES: COc1ccnc(c1)CN1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C16H23N3O3/c1-22-13-2-5-17-12(8-13)10-19-6-3-16(4-7-19)9-14(15(20)21)18-11-16/h2,5,8,14,18H,3-4,6-7,9-11H2,1H3,(H,20,21)
• InChIKey: VABLKDFBFZHDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(4-methoxy-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6085017
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.6833987
• LogD (pH = 7.4): -2.87922
• Log P: -2.1732652
• Molar Refractivity: 81.8556 cm^3
• Polarizability: 32.477856 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.0
• LOG S: -3.5
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4