N-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-2-chlorobenzamide

• ChemBase ID: 324116
• Molecular Formular: C19H28ClN3O
• Molecular Mass: 349.89812
• Monoisotopic Mass: 349.19209021
• SMILES: c1(C(=O)NCCNC2CCC3(CC2)CCNCC3)c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)NCCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H28ClN3O/c20-17-4-2-1-3-16(17)18(24)23-14-13-22-15-5-7-19(8-6-15)9-11-21-12-10-19/h1-4,15,21-22H,5-14H2,(H,23,24)
• InChIKey: PUGNBCOWBLLQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-2-chlorobenzamide
• IUPAC Traditional name: N-(2-{3-azaspiro[5.5]undecan-9-ylamino}ethyl)-2-chlorobenzamide
• Synonyms: N-[2-(3-azaspiro[5.5]undec-9-ylamino)ethyl]-2-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594868
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.91401
• LogD (pH = 7.4): -2.7055213
• Log P: 2.533596
• Molar Refractivity: 98.8304 cm^3
• Polarizability: 38.733765 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.38
• LOG S: -3.78
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 5