2-ethyl-9-(1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 735482
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCC3(CN(C(=O)CC3)CC)CC1)cccc2
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C2NC(=O)c3c(C2)cccc3)CCC1=O
• InChI: InChI=1S/C21H27N3O3/c1-2-23-14-21(8-7-18(23)25)9-11-24(12-10-21)20(27)17-13-15-5-3-4-6-16(15)19(26)22-17/h3-6,17H,2,7-14H2,1H3,(H,22,26)
• InChIKey: MHJKGXSVWKTSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-(1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7926855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65915084
• LogD (pH = 7.4): 0.6591511
• Log P: 0.6591511
• Molar Refractivity: 102.6989 cm^3
• Polarizability: 39.18779 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.75
• LOG S: -2.53
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2