2-(1,3-benzothiazol-2-yl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 834425
• Molecular Formular: C22H23F2N3S
• Molecular Mass: 399.4999264
• Monoisotopic Mass: 399.15807519
• SMILES: c1(nc2c(s1)cccc2)N1CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCCC2(C1)CCN(C2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H23F2N3S/c23-17-7-6-16(12-18(17)24)13-26-10-3-8-22(14-26)9-11-27(15-22)21-25-19-4-1-2-5-20(19)28-21/h1-2,4-7,12H,3,8-11,13-15H2
• InChIKey: DLPUMOOQMLOVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(1,3-benzothiazol-2-yl)-7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6420355
• LogD (pH = 7.4): 5.1989594
• Log P: 5.463425
• Molar Refractivity: 108.8576 cm^3
• Polarizability: 42.28469 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.15
• LOG S: -4.65
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3