7-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 667295
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: n1nc2c(n1CCC(=O)N1CC3(OC(=O)N(C3)C)CC1)cccc2
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C16H19N5O3/c1-19-10-16(24-15(19)23)7-9-20(11-16)14(22)6-8-21-13-5-3-2-4-12(13)17-18-21/h2-5H,6-11H2,1H3
• InChIKey: LGMXUTRLPSLWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 7-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 7-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34563524
• LogD (pH = 7.4): 0.34563938
• Log P: 0.34563944
• Molar Refractivity: 96.0748 cm^3
• Polarizability: 33.86602 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.58
• LOG S: -2.1
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 3