8-(3-chloropyridin-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 370215
• Molecular Formular: C19H24ClN5O
• Molecular Mass: 373.87976
• Monoisotopic Mass: 373.16693809
• SMILES: N1(c2ncccc2Cl)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)c1ncccc1Cl
• InChI: InChI=1S/C19H24ClN5O/c20-16-3-1-8-22-18(16)25-9-2-6-19(13-25)7-4-17(26)24(12-19)10-5-15-11-21-14-23-15/h1,3,8,11,14H,2,4-7,9-10,12-13H2,(H,21,23)
• InChIKey: CZANWMBEEIKNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-chloropyridin-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(3-chloropyridin-2-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(3-chloro-2-pyridinyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1734328
• LogD (pH = 7.4): 1.9741714
• Log P: 2.027058
• Molar Refractivity: 102.2007 cm^3
• Polarizability: 38.89362 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.83
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4