9-(2-chloropyridine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 789360
• Molecular Formular: C14H17ClN4O2
• Molecular Mass: 308.76338
• Monoisotopic Mass: 308.10400348
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C14H17ClN4O2/c15-11-9-10(1-4-16-11)12(20)19-7-2-14(3-8-19)13(21)17-5-6-18-14/h1,4,9,18H,2-3,5-8H2,(H,17,21)
• InChIKey: WHUFUAUYJRRTGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-chloropyridine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(2-chloropyridine-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(2-chloroisonicotinoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.858275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2189698
• LogD (pH = 7.4): -0.73809433
• Log P: -0.52711517
• Molar Refractivity: 79.6697 cm^3
• Polarizability: 30.2815 Å^3
• Polar Surface Area: 74.33 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: -1.26
• LOG S: -1.69
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 1