7-cyclopentyl-2-[5-(hydroxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 382227
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)c2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C19H26N2O4/c22-12-15-6-7-16(25-15)17(23)20-11-9-19(13-20)8-3-10-21(18(19)24)14-4-1-2-5-14/h6-7,14,22H,1-5,8-13H2
• InChIKey: VWAYLEDTUSNZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclopentyl-2-[5-(hydroxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-cyclopentyl-2-[5-(hydroxymethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-cyclopentyl-2-[5-(hydroxymethyl)-2-furoyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7907452
• LogD (pH = 7.4): 0.79074687
• Log P: 0.79074717
• Molar Refractivity: 93.0402 cm^3
• Polarizability: 35.5073 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: 0.79
• LOG S: -2.4
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 3