8-(quinolin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 319381
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C1(=O)OC2(CCN(Cc3nc4c(cc3)cccc4)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H21N3O2/c22-17-19-13-18(23-17)8-3-10-21(11-9-18)12-15-7-6-14-4-1-2-5-16(14)20-15/h1-2,4-7H,3,8-13H2,(H,19,22)
• InChIKey: VSLLRPDGLXBRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(quinolin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(quinolin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(2-quinolinylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.57224894
• LogD (pH = 7.4): 1.2018481
• Log P: 2.0726912
• Molar Refractivity: 87.0142 cm^3
• Polarizability: 35.48988 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.147804
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.02
• LOG S: -2.19
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1