2-(oxolan-2-ylmethyl)-9-(quinolin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 451158
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(c1c3c(ncc1)cccc3)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1ccnc2c1cccc2
• InChI: InChI=1S/C23H29N3O2/c27-22-7-9-23(17-26(22)16-18-4-3-15-28-18)10-13-25(14-11-23)21-8-12-24-20-6-2-1-5-19(20)21/h1-2,5-6,8,12,18H,3-4,7,9-11,13-17H2
• InChIKey: RDKPDKGRGPXRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethyl)-9-(quinolin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(oxolan-2-ylmethyl)-9-(quinolin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-quinolin-4-yl-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2253711
• LogD (pH = 7.4): 1.8868653
• Log P: 2.5420766
• Molar Refractivity: 109.8247 cm^3
• Polarizability: 43.579952 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.43
• LOG S: -4.04
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3