1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 518860
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cscc1)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O3S/c1-29-15-14-26-22(28)25(11-7-19-5-3-2-4-6-19)21(27)23(26)9-12-24(13-10-23)17-20-8-16-30-18-20/h2-6,8,16,18H,7,9-15,17H2,1H3
• InChIKey: ZBASOSSHNRFWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(3-thienylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1545097
• LogD (pH = 7.4): 1.5962538
• Log P: 2.7231588
• Molar Refractivity: 118.4599 cm^3
• Polarizability: 45.697323 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -3.75
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7