2-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 662971
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(C(C)C)CCC3)CC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C21H29N3O3/c1-14(2)24-10-5-8-21(20(24)27)9-11-23(13-21)19(26)16-12-15-6-3-4-7-17(15)22-18(16)25/h12,14H,3-11,13H2,1-2H3,(H,22,25)
• InChIKey: RBWRNUMZRQEIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-isopropyl-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 3-[(7-isopropyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-5,6,7,8-tetrahydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9186033
• LogD (pH = 7.4): 0.91850054
• Log P: 0.9186057
• Molar Refractivity: 104.9394 cm^3
• Polarizability: 39.651295 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: 1.09
• LOG S: -2.84
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2