2-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 491661
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: N1(C(C(=O)NCCCNc2ncc(cc2)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCCNc1ccc(cn1)C)CCNCC2
• InChI: InChI=1S/C19H31N5O/c1-15-4-5-17(23-13-15)21-8-3-9-22-18(25)16-12-19(14-24(16)2)6-10-20-11-7-19/h4-5,13,16,20H,3,6-12,14H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: POHCWZXZSRHQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: 2-methyl-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.645203
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.666575
• LogD (pH = 7.4): -3.349007
• Log P: 0.53033465
• Molar Refractivity: 102.5238 cm^3
• Polarizability: 39.078354 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.67
• LOG S: -2.29
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 6