8-{[(furan-2-ylmethyl)carbamoyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 396223
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC(=O)NCc1occc1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)NC(=O)CC2C(=O)O)NCc1ccco1
• InChI: InChI=1S/C16H21N3O5/c20-13-8-12(15(22)23)16(18-13)3-5-19(6-4-16)10-14(21)17-9-11-2-1-7-24-11/h1-2,7,12H,3-6,8-10H2,(H,17,21)(H,18,20)(H,22,23)
• InChIKey: UKSNWVRVIVAMNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[(furan-2-ylmethyl)carbamoyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-{[(furan-2-ylmethyl)carbamoyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{2-[(2-furylmethyl)amino]-2-oxoethyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.696597
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.1706843
• LogD (pH = 7.4): -4.633305
• Log P: -4.1732297
• Molar Refractivity: 83.4915 cm^3
• Polarizability: 32.42143 Å^3
• Polar Surface Area: 111.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.1
• LOG S: -2.02
• Polar Surface Area: 111.88 Å^2
• Rotatable Bonds: 5