2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylic acid

• ChemBase ID: 661793
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(N2CC3(CN(C(=O)CC3)CC3CC3)CCC2)c(C(=O)O)cccn1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)c1ncccc1C(=O)O
• InChI: InChI=1S/C19H25N3O3/c23-16-6-8-19(13-22(16)11-14-4-5-14)7-2-10-21(12-19)17-15(18(24)25)3-1-9-20-17/h1,3,9,14H,2,4-8,10-13H2,(H,24,25)
• InChIKey: BWXLFMVJPLFLPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylic acid
• Synonyms: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4433606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26938903
• LogD (pH = 7.4): -0.56516725
• Log P: 0.30914485
• Molar Refractivity: 94.8495 cm^3
• Polarizability: 35.88837 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.86
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4