1-(furan-2-yl)-2-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethane-1,2-dione

• ChemBase ID: 753071
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: C(=O)(C(=O)N1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1)c1occc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C21H23N3O4/c25-18-6-7-21(15-24(18)14-16-4-1-2-10-22-16)8-11-23(12-9-21)20(27)19(26)17-5-3-13-28-17/h1-5,10,13H,6-9,11-12,14-15H2
• InChIKey: RDMKITAPNWKXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethane-1,2-dione
• IUPAC Traditional name: 1-(furan-2-yl)-2-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethane-1,2-dione
• Synonyms: 9-[2-furyl(oxo)acetyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: -0.49
• LOG S: -1.57
• Polar Surface Area: 83.72 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6462732
• LogD (pH = 7.4): 0.66373205
• Log P: 0.66395956
• Molar Refractivity: 101.3578 cm^3
• Polarizability: 39.04373 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4