N-(2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)acetamide

• ChemBase ID: 390653
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)CNC(=O)C)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C20H29N3O2/c1-16-5-3-6-18(11-16)13-22-9-4-7-20(14-22)8-10-23(15-20)19(25)12-21-17(2)24/h3,5-6,11H,4,7-10,12-15H2,1-2H3,(H,21,24)
• InChIKey: CGQZGSZYCWXPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)acetamide
• IUPAC Traditional name: N-(2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)acetamide
• Synonyms: N-{2-[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.248239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.121951
• LogD (pH = 7.4): -0.5465374
• Log P: 1.0974574
• Molar Refractivity: 99.4982 cm^3
• Polarizability: 38.515255 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -1.84
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4