2-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 320984
• Molecular Formular: C22H28N2OS
• Molecular Mass: 368.53552
• Monoisotopic Mass: 368.19223453
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cscc1)CCC2)CCc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCCN(C2)Cc1cscc1
• InChI: InChI=1S/C22H28N2OS/c25-21-7-11-22(18-24(21)13-8-19-5-2-1-3-6-19)10-4-12-23(17-22)15-20-9-14-26-16-20/h1-3,5-6,9,14,16H,4,7-8,10-13,15,17-18H2
• InChIKey: CPCUBWWUSRLTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-phenylethyl)-8-(3-thienylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7365729
• LogD (pH = 7.4): 2.4473536
• Log P: 3.7486696
• Molar Refractivity: 108.0822 cm^3
• Polarizability: 41.949673 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.95
• LOG S: -5.26
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5