N-methyl-3-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}pyridin-2-amine

• ChemBase ID: 856224
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCCC2(CC1)CCN(CC2)C
• InChI: InChI=1S/C18H28N4O/c1-19-16-15(5-3-10-20-16)17(23)22-11-4-6-18(9-14-22)7-12-21(2)13-8-18/h3,5,10H,4,6-9,11-14H2,1-2H3,(H,19,20)
• InChIKey: QYWJAIAANUAPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}pyridin-2-amine
• IUPAC Traditional name: N-methyl-3-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}pyridin-2-amine
• Synonyms: N-methyl-3-[(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)carbonyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.863707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7815764
• LogD (pH = 7.4): -0.66192997
• Log P: 1.8959062
• Molar Refractivity: 95.5718 cm^3
• Polarizability: 35.570568 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -3.48
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 2