8-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 621814
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1nc2c(n1CCC(=O)N1CCC3(OC(=O)N(C3)CC)CC1)cccc2
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H23N5O3/c1-2-21-13-18(26-17(21)25)8-11-22(12-9-18)16(24)7-10-23-15-6-4-3-5-14(15)19-20-23/h3-6H,2,7-13H2,1H3
• InChIKey: LLDDZSMGNXHIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.76240706
• Log P: 0.7624071
• Molar Refractivity: 105.6888 cm^3
• Polarizability: 37.53744 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.76240295

供应商提供(Chembridge)

• Log P: 1.84
• LOG S: -3.38
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0