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

• ChemBase ID: 317827
• Molecular Formular: C22H32N4O3S
• Molecular Mass: 432.57948
• Monoisotopic Mass: 432.2195119
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSC1)CCCc1cccnc1
• InChI: InChI=1S/C22H32N4O3S/c1-29-14-13-26-21(28)25(10-3-5-18-4-2-9-23-16-18)20(27)22(26)7-11-24(12-8-22)19-6-15-30-17-19/h2,4,9,16,19H,3,5-8,10-15,17H2,1H3
• InChIKey: GTIRYLHJJZDUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(2-methoxyethyl)-3-[3-(3-pyridinyl)propyl]-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): -2.2401896
• LogD (pH = 7.4): -0.58438444
• Log P: 1.081933
• Molar Refractivity: 118.9273 cm^3
• Polarizability: 46.261253 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.61
• LOG S: -3.31
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7