3-{[8-(1,3-benzothiazol-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 679896
• Molecular Formular: C21H25N5S
• Molecular Mass: 379.5217
• Monoisotopic Mass: 379.18306683
• SMILES: c1(nc2c(s1)cccc2)N1CCC2(N(Cc3c(nccc3)N)CCC2)CC1
• Canonical SMILES: Nc1ncccc1CN1CCCC21CCN(CC2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H25N5S/c22-19-16(5-3-11-23-19)15-26-12-4-8-21(26)9-13-25(14-10-21)20-24-17-6-1-2-7-18(17)27-20/h1-3,5-7,11H,4,8-10,12-15H2,(H2,22,23)
• InChIKey: PIUSMFUZHCJZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[8-(1,3-benzothiazol-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[8-(1,3-benzothiazol-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[8-(1,3-benzothiazol-2-yl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9743183
• LogD (pH = 7.4): 2.9381394
• Log P: 3.5344703
• Molar Refractivity: 111.3819 cm^3
• Polarizability: 43.23631 Å^3
• Polar Surface Area: 58.28 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.38
• Polar Surface Area: 58.28 Å^2