2-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 704035
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: n1nc2c(n1CCC(=O)N1CC3(C(=O)N(CCC3)CCOC)CC1)cccc2
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C20H27N5O3/c1-28-14-13-23-10-4-8-20(19(23)27)9-12-24(15-20)18(26)7-11-25-17-6-3-2-5-16(17)21-22-25/h2-3,5-6H,4,7-15H2,1H3
• InChIKey: CIVXGDQTUFZMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6852929
• LogD (pH = 7.4): 0.68529725
• Log P: 0.6852973
• Molar Refractivity: 115.3301 cm^3
• Polarizability: 41.21238 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.15
• LOG S: -2.99
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6