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

• ChemBase ID: 700389
• Molecular Formular: C20H28N4O3S
• Molecular Mass: 404.52632
• Monoisotopic Mass: 404.18821178
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)Cc1cccnc1
• InChI: InChI=1S/C20H28N4O3S/c1-27-11-10-24-19(26)23(14-16-3-2-7-21-13-16)18(25)20(24)5-8-22(9-6-20)17-4-12-28-15-17/h2-3,7,13,17H,4-6,8-12,14-15H2,1H3
• InChIKey: SLOCZJPGYYUWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.9526963
• LogD (pH = 7.4): -1.3172843
• Log P: 0.34870315
• Molar Refractivity: 109.5713 cm^3
• Polarizability: 42.584866 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.14
• LOG S: -2.16
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5