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

• ChemBase ID: 829004
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O3S/c1-28-11-10-25-20(27)24(15-17-3-2-7-22-13-17)19(26)21(25)5-8-23(9-6-21)14-18-4-12-29-16-18/h2-4,7,12-13,16H,5-6,8-11,14-15H2,1H3
• InChIKey: ISIJJBVGOIJBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7325754
• LogD (pH = 7.4): 0.088918924
• Log P: 1.2168252
• Molar Refractivity: 111.548 cm^3
• Polarizability: 42.97814 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.97
• LOG S: -2.22
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6