2-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 833549
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: N1(C(C(=O)NCCNc2nccc(c2)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCNc1nccc(c1)C)CCNCC2
• InChI: InChI=1S/C18H29N5O/c1-14-3-6-20-16(11-14)21-9-10-22-17(24)15-12-18(13-23(15)2)4-7-19-8-5-18/h3,6,11,15,19H,4-5,7-10,12-13H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: IYTOVSCRUQAANK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: 2-methyl-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.554328
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.838086
• LogD (pH = 7.4): -3.5280044
• Log P: 0.4703749
• Molar Refractivity: 97.6584 cm^3
• Polarizability: 37.235554 Å^3
• Polar Surface Area: 69.29 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: 0.34
• LOG S: -3.22
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 5