1-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}cyclopropane-1-carboxamide

• ChemBase ID: 658567
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C1(C(=O)N2CC3(C(=O)N(Cc4cc(ccc4)C)CCC3)CC2)(CC1)C(=O)N
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C21H27N3O3/c1-15-4-2-5-16(12-15)13-23-10-3-6-20(18(23)26)9-11-24(14-20)19(27)21(7-8-21)17(22)25/h2,4-5,12H,3,6-11,13-14H2,1H3,(H2,22,25)
• InChIKey: YINJKHBRSLWQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-{7-[(3-methylphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}cyclopropane-1-carboxamide
• Synonyms: 1-{[7-(3-methylbenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8992405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3274277
• LogD (pH = 7.4): 1.3274279
• Log P: 1.3274279
• Molar Refractivity: 101.9656 cm^3
• Polarizability: 39.325966 Å^3
• Polar Surface Area: 83.71 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: 0.85
• LOG S: -2.38
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4