2-methyl-N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 691381
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N1(C(C(=O)NC2(CC2)Cc2ccc(cc2)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NC1(CC1)Cc1ccc(cc1)C)CCNCC2
• InChI: InChI=1S/C21H31N3O/c1-16-3-5-17(6-4-16)13-21(7-8-21)23-19(25)18-14-20(15-24(18)2)9-11-22-12-10-20/h3-6,18,22H,7-15H2,1-2H3,(H,23,25)
• InChIKey: FSTVOOOSDJETAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: 2-methyl-N-[1-(4-methylbenzyl)cyclopropyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.621688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8042064
• LogD (pH = 7.4): -1.5639699
• Log P: 2.2215583
• Molar Refractivity: 101.6874 cm^3
• Polarizability: 39.962994 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -3.34
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4