6-(1-benzothiophen-2-ylmethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 428962
• Molecular Formular: C25H32N2OS
• Molecular Mass: 408.59938
• Monoisotopic Mass: 408.22353465
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cc2c(s1)cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C25H32N2OS/c28-24(26-13-10-19-6-2-1-3-7-19)22-17-25(22)11-14-27(15-12-25)18-21-16-20-8-4-5-9-23(20)29-21/h4-6,8-9,16,22H,1-3,7,10-15,17-18H2,(H,26,28)
• InChIKey: AFIDECPAUMTZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzothiophen-2-ylmethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(1-benzothiophen-2-ylmethyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(1-benzothien-2-ylmethyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.023535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3607677
• LogD (pH = 7.4): 2.9013898
• Log P: 4.61161
• Molar Refractivity: 121.3202 cm^3
• Polarizability: 48.141068 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.8
• LOG S: -5.63
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6