2-acetyl-8-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 566452
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1oc(C(=O)NC)cc1)CC2)C(=O)C
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H25N3O5/c1-12(22)21-11-18(9-14(21)17(24)25)5-7-20(8-6-18)10-13-3-4-15(26-13)16(23)19-2/h3-4,14H,5-11H2,1-2H3,(H,19,23)(H,24,25)
• InChIKey: XSGNCPWFQKBFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-({5-[(methylamino)carbonyl]-2-furyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.924903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.438993
• LogD (pH = 7.4): -3.5306897
• Log P: -3.4357655
• Molar Refractivity: 93.8809 cm^3
• Polarizability: 35.873085 Å^3
• Polar Surface Area: 103.09 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: -1.08
• LOG S: -2.24
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 4