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

• ChemBase ID: 650317
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCCOC)CCC2)c(C(=O)O)cccn1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2ncccc2C(=O)O)CCC1=O
• InChI: InChI=1S/C19H27N3O4/c1-26-12-4-11-21-13-19(8-6-16(21)23)7-3-10-22(14-19)17-15(18(24)25)5-2-9-20-17/h2,5,9H,3-4,6-8,10-14H2,1H3,(H,24,25)
• InChIKey: XRBNFLZLQKVNSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4431553
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4982038
• LogD (pH = 7.4): -1.3327603
• Log P: -0.4584425
• Molar Refractivity: 98.8164 cm^3
• Polarizability: 37.32791 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.68
• LOG S: -2.42
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 6