N-[4-({1-ethyl-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide

• ChemBase ID: 699705
• Molecular Formular: C26H33N5O3
• Molecular Mass: 463.57192
• Monoisotopic Mass: 463.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)CCCc1cccnc1
• InChI: InChI=1S/C26H33N5O3/c1-3-31-25(34)30(15-5-7-21-6-4-14-27-18-21)24(33)26(31)12-16-29(17-13-26)19-22-8-10-23(11-9-22)28-20(2)32/h4,6,8-11,14,18H,3,5,7,12-13,15-17,19H2,1-2H3,(H,28,32)
• InChIKey: JSIKOFAQGOMQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({1-ethyl-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-({1-ethyl-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl}methyl)phenyl]acetamide
• Synonyms: N-[4-({1-ethyl-2,4-dioxo-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]dec-8-yl}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355079
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.208567
• LogD (pH = 7.4): 0.62144005
• Log P: 1.8111069
• Molar Refractivity: 132.3663 cm^3
• Polarizability: 50.329002 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -4.89
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 7