9-(5-methoxyfuran-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 370087
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3ncccc3)CC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H27N3O4/c1-28-20-6-5-18(29-20)21(27)24-14-10-22(11-15-24)9-7-19(26)25(16-22)13-8-17-4-2-3-12-23-17/h2-6,12H,7-11,13-16H2,1H3
• InChIKey: FXXJBSQJKDXWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-methoxyfuran-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(5-methoxyfuran-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(5-methoxy-2-furoyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.92896026
• LogD (pH = 7.4): 0.97234887
• Log P: 0.9729333
• Molar Refractivity: 106.8322 cm^3
• Polarizability: 41.292683 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.02
• LOG S: -2.52
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5