1-methyl-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 501753
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C20H28N4O2/c1-23-10-11-24(14-20(23)7-6-18(25)21-9-8-20)19(26)16-12-15-4-2-3-5-17(15)22-13-16/h12-13H,2-11,14H2,1H3,(H,21,25)
• InChIKey: BETDLSWLVHPNTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-(5,6,7,8-tetrahydro-3-quinolinylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.096137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7626952
• LogD (pH = 7.4): -0.011286011
• Log P: 0.51921684
• Molar Refractivity: 100.5955 cm^3
• Polarizability: 38.44787 Å^3
• Polar Surface Area: 65.54 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: 0.17
• LOG S: -3.25
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 1