2-[8-(1,3-benzothiazol-2-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase ID: 410030
• Molecular Formular: C25H27N5O3S
• Molecular Mass: 477.57858
• Monoisotopic Mass: 477.18346075
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(s1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C25H27N5O3S/c26-21(31)16-29-23(32)25(30(24(29)33)13-10-18-6-2-1-3-7-18)11-14-28(15-12-25)17-22-27-19-8-4-5-9-20(19)34-22/h1-9H,10-17H2,(H2,26,31)
• InChIKey: JZEIXNXKTXCICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.655878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31451508
• LogD (pH = 7.4): 1.3929658
• Log P: 1.8741255
• Molar Refractivity: 128.6151 cm^3
• Polarizability: 51.014973 Å^3
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -3.66
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 7