7-(1-benzothiophene-2-carbonyl)-2-propyl-2,7-diazaspiro[4.5]decane

• ChemBase ID: 536598
• Molecular Formular: C20H26N2OS
• Molecular Mass: 342.49824
• Monoisotopic Mass: 342.17658446
• SMILES: c1(C(=O)N2CC3(CN(CC3)CCC)CCC2)sc2c(c1)cccc2
• Canonical SMILES: CCCN1CCC2(C1)CCCN(C2)C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C20H26N2OS/c1-2-10-21-12-9-20(14-21)8-5-11-22(15-20)19(23)18-13-16-6-3-4-7-17(16)24-18/h3-4,6-7,13H,2,5,8-12,14-15H2,1H3
• InChIKey: KTVQIMMWKZKOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophene-2-carbonyl)-2-propyl-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(1-benzothiophene-2-carbonyl)-2-propyl-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(1-benzothien-2-ylcarbonyl)-2-propyl-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32766178
• LogD (pH = 7.4): 1.630558
• Log P: 3.706815
• Molar Refractivity: 100.1082 cm^3
• Polarizability: 39.68565 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.51
• LOG S: -5.55
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3