2-{8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase ID: 422149
• Molecular Formular: C28H35N5O3
• Molecular Mass: 489.6092
• Monoisotopic Mass: 489.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(N(CCC2)C)cc1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)CCCN2C)CCc1ccccc1
• InChI: InChI=1S/C28H35N5O3/c1-30-14-5-8-23-18-22(9-10-24(23)30)19-31-16-12-28(13-17-31)26(35)32(20-25(29)34)27(36)33(28)15-11-21-6-3-2-4-7-21/h2-4,6-7,9-10,18H,5,8,11-17,19-20H2,1H3,(H2,29,34)
• InChIKey: OKLAWMLYBRRTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC Traditional name: 2-{8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• Synonyms: 2-[8-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.791291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8931377
• LogD (pH = 7.4): 0.78135127
• Log P: 2.2532341
• Molar Refractivity: 140.5566 cm^3
• Polarizability: 53.41407 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.18
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 7