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

• ChemBase ID: 578936
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(CCc1ncccc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)CCc1ccccn1
• InChI: InChI=1S/C19H29N3O2/c1-2-10-22-15-19(14-17(22)18(23)24)7-12-21(13-8-19)11-6-16-5-3-4-9-20-16/h3-5,9,17H,2,6-8,10-15H2,1H3,(H,23,24)
• InChIKey: XMJWFLSBUUNOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8649496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.862181
• LogD (pH = 7.4): -2.1899953
• Log P: -0.8244177
• Molar Refractivity: 94.6591 cm^3
• Polarizability: 37.239536 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: 1.7
• LOG S: -3.84
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6