7-methyl-2-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 452736
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CN2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H27N3O3/c1-21-9-4-7-20(19(21)25)8-10-23(15-20)18(24)14-22-11-12-26-17-6-3-2-5-16(17)13-22/h2-3,5-6H,4,7-15H2,1H3
• InChIKey: ZBGFTIAUXWJUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.42325467
• LogD (pH = 7.4): 0.5992645
• Log P: 0.65574825
• Molar Refractivity: 99.408 cm^3
• Polarizability: 38.547573 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.62
• LOG S: -3.19
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2