N-(6-chloropyridin-3-yl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

• ChemBase ID: 766744
• Molecular Formular: C16H22ClN5O2
• Molecular Mass: 351.83118
• Monoisotopic Mass: 351.14620265
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)Nc1cnc(Cl)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C16H22ClN5O2/c1-21-8-2-7-18-14(23)16(21)5-9-22(10-6-16)15(24)20-12-3-4-13(17)19-11-12/h3-4,11H,2,5-10H2,1H3,(H,18,23)(H,20,24)
• InChIKey: CLNHFXGDPVKTBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloropyridin-3-yl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• IUPAC Traditional name: N-(6-chloropyridin-3-yl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• Synonyms: N-(6-chloropyridin-3-yl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.111072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2308323
• LogD (pH = 7.4): -0.52001375
• Log P: -0.03058296
• Molar Refractivity: 94.2911 cm^3
• Polarizability: 35.2891 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -2.11
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 1