3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 778554
• Molecular Formular: C24H29N3O3S
• Molecular Mass: 439.57036
• Monoisotopic Mass: 439.1929628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccsc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O3S/c1-30-12-11-26-23(29)27(21-14-19-4-2-3-5-20(19)15-21)22(28)24(26)7-9-25(10-8-24)16-18-6-13-31-17-18/h2-6,13,17,21H,7-12,14-16H2,1H3
• InChIKey: RQYCMWDXHZYVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-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): -0.05485402
• LogD (pH = 7.4): 1.6959094
• Log P: 2.8228145
• Molar Refractivity: 121.4397 cm^3
• Polarizability: 46.809074 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -4.27
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5