8-(5-chloro-3-fluoropyridin-2-yl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 726380
• Molecular Formular: C18H26ClFN4O
• Molecular Mass: 368.8766432
• Monoisotopic Mass: 368.17791737
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)ncc(cc1F)Cl
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)c2ncc(cc2F)Cl)CCC1=O)C
• InChI: InChI=1S/C18H26ClFN4O/c1-22(2)8-9-23-12-18(6-4-16(23)25)5-3-7-24(13-18)17-15(20)10-14(19)11-21-17/h10-11H,3-9,12-13H2,1-2H3
• InChIKey: IKUCGHIGXTVQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-chloro-3-fluoropyridin-2-yl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(5-chloro-3-fluoropyridin-2-yl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(5-chloro-3-fluoro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.59091735
• LogD (pH = 7.4): 1.1645517
• Log P: 2.2639167
• Molar Refractivity: 98.6916 cm^3
• Polarizability: 37.373505 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.26
• LOG S: -3.82
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4