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

• ChemBase ID: 602449
• Molecular Formular: C23H27N3O4S
• Molecular Mass: 441.54318
• Monoisotopic Mass: 441.17222736
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cscc1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O4S/c1-30-20(27)16-25-21(28)23(9-12-24(13-10-23)15-19-8-14-31-17-19)26(22(25)29)11-7-18-5-3-2-4-6-18/h2-6,8,14,17H,7,9-13,15-16H2,1H3
• InChIKey: KVJVYNYJXAPLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.48365742
• LogD (pH = 7.4): 1.2671058
• Log P: 2.3940117
• Molar Refractivity: 118.2701 cm^3
• Polarizability: 45.79429 Å^3
• Polar Surface Area: 70.16 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: 3.02
• LOG S: -4.25
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7