1-methyl-4-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 513199
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(C(=O)CCN2CC3(N(CC2)C)CCC(=O)NCC3)c2c(CCC1)cccc2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCC(=O)N1CCCc3c1cccc3)CCN2C
• InChI: InChI=1S/C22H32N4O2/c1-24-15-16-25(17-22(24)10-8-20(27)23-12-11-22)14-9-21(28)26-13-4-6-18-5-2-3-7-19(18)26/h2-3,5,7H,4,6,8-17H2,1H3,(H,23,27)
• InChIKey: HTSLJXGFCVLMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.509708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5075858
• LogD (pH = 7.4): -1.0782896
• Log P: 0.8274715
• Molar Refractivity: 110.8401 cm^3
• Polarizability: 43.06214 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.91
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3