methyl 2-[8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase ID: 683073
• Molecular Formular: C25H29N5O4S
• Molecular Mass: 495.59386
• Monoisotopic Mass: 495.19402543
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n3c(nc1C)scc3)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c(C)nc2n1ccs2)CCc1ccccc1
• InChI: InChI=1S/C25H29N5O4S/c1-18-20(28-14-15-35-23(28)26-18)16-27-12-9-25(10-13-27)22(32)29(17-21(31)34-2)24(33)30(25)11-8-19-6-4-3-5-7-19/h3-7,14-15H,8-13,16-17H2,1-2H3
• InChIKey: RTRYOSMOUYSHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC Traditional name: methyl 2-[8-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• Synonyms: methyl [8-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.84855986
• LogD (pH = 7.4): 0.89663446
• Log P: 1.484946
• Molar Refractivity: 143.0877 cm^3
• Polarizability: 50.577793 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.65
• LOG S: -4.32
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7