2-chloro-N-[2-({2-methyl-2,8-diazaspiro[4.5]decan-3-yl}formamido)ethyl]benzamide

• ChemBase ID: 642396
• Molecular Formular: C19H27ClN4O2
• Molecular Mass: 378.89628
• Monoisotopic Mass: 378.1822538
• SMILES: N1(C(C(=O)NCCNC(=O)c2c(Cl)cccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCNC(=O)c1ccccc1Cl)CCNCC2
• InChI: InChI=1S/C19H27ClN4O2/c1-24-13-19(6-8-21-9-7-19)12-16(24)18(26)23-11-10-22-17(25)14-4-2-3-5-15(14)20/h2-5,16,21H,6-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: LWYMPDQBBLHXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-({2-methyl-2,8-diazaspiro[4.5]decan-3-yl}formamido)ethyl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-({2-methyl-2,8-diazaspiro[4.5]decan-3-yl}formamido)ethyl]benzamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.563556
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.1658444
• LogD (pH = 7.4): -2.9186068
• Log P: 0.78575134
• Molar Refractivity: 103.0467 cm^3
• Polarizability: 39.962193 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.15
• LOG S: -3.4
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 5