2-(2-hydroxyethyl)-8-(7-methyl-1-benzofuran-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 684248
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2cc3c(o2)c(C)ccc3)CCC1=O
• InChI: InChI=1S/C21H26N2O4/c1-15-4-2-5-16-12-17(27-19(15)16)20(26)23-9-3-7-21(14-23)8-6-18(25)22(13-21)10-11-24/h2,4-5,12,24H,3,6-11,13-14H2,1H3
• InChIKey: VMVZBGQXNOCGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-(7-methyl-1-benzofuran-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-(7-methyl-1-benzofuran-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-[(7-methyl-1-benzofuran-2-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2141328
• LogD (pH = 7.4): 1.2141329
• Log P: 1.2141329
• Molar Refractivity: 101.99 cm^3
• Polarizability: 39.94308 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.48
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 3