9-[(5-propylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 445472
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(cc1)CCC)CC2)Cc1ncccc1
• Canonical SMILES: CCCc1ccc(o1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C23H31N3O2/c1-2-5-20-7-8-21(28-20)17-25-14-11-23(12-15-25)10-9-22(27)26(18-23)16-19-6-3-4-13-24-19/h3-4,6-8,13H,2,5,9-12,14-18H2,1H3
• InChIKey: WPVIZTIJURKJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(5-propylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(5-propylfuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(5-propyl-2-furyl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.35275668
• LogD (pH = 7.4): 1.3972517
• Log P: 2.6143575
• Molar Refractivity: 110.3619 cm^3
• Polarizability: 42.86475 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -3.06
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6