2-(1-benzothiophen-2-ylmethyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 343294
• Molecular Formular: C20H28N2OS
• Molecular Mass: 344.51412
• Monoisotopic Mass: 344.19223453
• SMILES: c1(sc2c(c1)cccc2)CN1CC2(CN(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C20H28N2OS/c1-23-12-11-21-9-4-7-20(15-21)8-10-22(16-20)14-18-13-17-5-2-3-6-19(17)24-18/h2-3,5-6,13H,4,7-12,14-16H2,1H3
• InChIKey: PJGGMAGHNIDVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-2-ylmethyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(1-benzothiophen-2-ylmethyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(1-benzothien-2-ylmethyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0399888
• LogD (pH = 7.4): 0.51735353
• Log P: 3.4239135
• Molar Refractivity: 101.55 cm^3
• Polarizability: 40.913452 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.12
• LOG S: -2.02
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4