2-[2-(azepan-1-yl)acetyl]-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 320337
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)CN2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCC1)CN1CCCCCC1
• InChI: InChI=1S/C21H35N3O2/c25-19(16-22-12-5-1-2-6-13-22)23-15-11-21(17-23)10-7-14-24(20(21)26)18-8-3-4-9-18/h18H,1-17H2
• InChIKey: TXOGAMAICBJINI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(azepan-1-yl)acetyl]-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[2-(azepan-1-yl)acetyl]-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(azepan-1-ylacetyl)-7-cyclopentyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8418068
• LogD (pH = 7.4): 0.92740935
• Log P: 1.910108
• Molar Refractivity: 103.4574 cm^3
• Polarizability: 40.43592 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -4.48
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3