3-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase ID: 818663
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)c2c[n+]([O-])ccc2)CC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c25-19(18-8-4-12-24(27)15-18)23-13-10-21(16-23)9-5-11-22(20(21)26)14-17-6-2-1-3-7-17/h4,8,12,15,17H,1-3,5-7,9-11,13-14,16H2
• InChIKey: AQOKNCWDIPYJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]pyridin-1-ium-1-olate
• Synonyms: 7-(cyclohexylmethyl)-2-[(1-oxido-3-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.85959715
• LogD (pH = 7.4): 0.85960114
• Log P: 0.8596012
• Molar Refractivity: 104.4431 cm^3
• Polarizability: 39.39101 Å^3
• Polar Surface Area: 67.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -4.12
• Polar Surface Area: 67.56 Å^2
• Rotatable Bonds: 3