3-(1H-1,2,3-benzotriazol-1-yl)-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}propan-1-one

• ChemBase ID: 529286
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1nc2c(n1CCC(=O)N1CC3(CC1)CCN(CC3)C)cccc2
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H25N5O/c1-21-11-7-18(8-12-21)9-13-22(14-18)17(24)6-10-23-16-5-3-2-4-15(16)19-20-23/h2-5H,6-14H2,1H3
• InChIKey: NBAFISLAPQNOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}propan-1-one
• Synonyms: 2-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-8-methyl-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1069715
• LogD (pH = 7.4): -0.60327363
• Log P: 1.1722386
• Molar Refractivity: 104.6093 cm^3
• Polarizability: 37.147675 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.13
• LOG S: -2.55
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3