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

• ChemBase ID: 315122
• Molecular Formular: C22H29N5O3S
• Molecular Mass: 443.56236
• Monoisotopic Mass: 443.19911081
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)CC(=O)N)C
• InChI: InChI=1S/C22H29N5O3S/c1-15(2)7-10-27-21(30)26(13-18(23)28)20(29)22(27)8-11-25(12-9-22)14-19-24-16-5-3-4-6-17(16)31-19/h3-6,15H,7-14H2,1-2H3,(H2,23,28)
• InChIKey: IZMJJTUCZLWBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.808985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7167314
• LogD (pH = 7.4): 0.99074954
• Log P: 1.4719093
• Molar Refractivity: 117.6697 cm^3
• Polarizability: 46.95713 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: 2.08
• LOG S: -3.18
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 6