8-[(furan-2-ylmethyl)carbamoyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 566373
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)NCc1occc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)NCc1ccco1
• InChI: InChI=1S/C18H27N3O4/c1-2-7-21-13-18(11-15(21)16(22)23)5-8-20(9-6-18)17(24)19-12-14-4-3-10-25-14/h3-4,10,15H,2,5-9,11-13H2,1H3,(H,19,24)(H,22,23)
• InChIKey: AMDPWLSDFAPSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(furan-2-ylmethyl)carbamoyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[(furan-2-ylmethyl)carbamoyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-{[(2-furylmethyl)amino]carbonyl}-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -4.95
• Polar Surface Area: 86.02 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 1.6156621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6777455
• LogD (pH = 7.4): -1.6779279
• Log P: -1.6777196
• Molar Refractivity: 92.8743 cm^3
• Polarizability: 35.95042 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 5