8-[2-(azepan-1-yl)acetyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 683227
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CN1CCCCCC1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1)CN1CCCCCC1
• InChI: InChI=1S/C23H33N3O2/c27-21-16-23(19-26(21)17-20-8-4-3-5-9-20)10-14-25(15-11-23)22(28)18-24-12-6-1-2-7-13-24/h3-5,8-9H,1-2,6-7,10-19H2
• InChIKey: ZVXSMLMIJORKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(azepan-1-yl)acetyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[2-(azepan-1-yl)acetyl]-2-benzyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(azepan-1-ylacetyl)-2-benzyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0456986
• LogD (pH = 7.4): 0.7163655
• Log P: 1.7679449
• Molar Refractivity: 111.605 cm^3
• Polarizability: 43.389885 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -4.69
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4