N-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase ID: 742509
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1(C(=O)NCc2cc(ccc2)C)CC2(CC1)CNCCC2
• Canonical SMILES: Cc1cccc(c1)CNC(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C17H25N3O/c1-14-4-2-5-15(10-14)11-19-16(21)20-9-7-17(13-20)6-3-8-18-12-17/h2,4-5,10,18H,3,6-9,11-13H2,1H3,(H,19,21)
• InChIKey: NBCONIGZRWUSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC Traditional name: N-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carboxamide
• Synonyms: N-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5011215
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5145398
• LogD (pH = 7.4): -0.8997214
• Log P: 1.7098233
• Molar Refractivity: 84.9734 cm^3
• Polarizability: 32.9208 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.24
• LOG S: -3.21
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2