8-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 718932
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C18H23N3O3/c1-20-11-14-5-3-2-4-13(14)10-15(20)16(22)21-8-6-18(7-9-21)12-19-17(23)24-18/h2-5,15H,6-12H2,1H3,(H,19,23)
• InChIKey: MYJRDYWNHFXLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.055735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0736047
• LogD (pH = 7.4): 0.4497299
• Log P: 0.6864395
• Molar Refractivity: 89.7256 cm^3
• Polarizability: 34.885544 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -3.15
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1