N-[(2-chloropyridin-3-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 455230
• Molecular Formular: C17H25ClN4O
• Molecular Mass: 336.8596
• Monoisotopic Mass: 336.17168912
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: CN(C(=O)C1CC2(CN1C)CCNCC2)Cc1cccnc1Cl
• InChI: InChI=1S/C17H25ClN4O/c1-21(11-13-4-3-7-20-15(13)18)16(23)14-10-17(12-22(14)2)5-8-19-9-6-17/h3-4,7,14,19H,5-6,8-12H2,1-2H3
• InChIKey: ULINXGIJDUYWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloropyridin-3-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[(2-chloropyridin-3-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[(2-chloro-3-pyridinyl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.0692163
• LogD (pH = 7.4): -2.8207874
• Log P: 0.860368
• Molar Refractivity: 93.3963 cm^3
• Polarizability: 36.265266 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -3.26
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3