methyl 2-[2,4-dioxo-1-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase ID: 460098
• Molecular Formular: C22H29N3O4S
• Molecular Mass: 431.54836
• Monoisotopic Mass: 431.18787742
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O4S/c1-29-19(26)15-24-20(27)22(9-12-23(13-10-22)18-8-14-30-16-18)25(21(24)28)11-7-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3
• InChIKey: SKKUWNYOEGBLMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2,4-dioxo-1-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC Traditional name: methyl 2-[2,4-dioxo-1-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• Synonyms: methyl [2,4-dioxo-1-(2-phenylethyl)-8-(tetrahydro-3-thienyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7037781
• LogD (pH = 7.4): -0.1390975
• Log P: 1.5258896
• Molar Refractivity: 116.2934 cm^3
• Polarizability: 45.40131 Å^3
• Polar Surface Area: 70.16 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: 1.91
• LOG S: -3.45
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6