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

• ChemBase ID: 453103
• Molecular Formular: C17H24N4O5S
• Molecular Mass: 396.46126
• Monoisotopic Mass: 396.14674089
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)CC(=O)OC
• InChI: InChI=1S/C17H24N4O5S/c1-25-9-8-21-16(24)20(12-14(22)26-2)15(23)17(21)3-6-19(7-4-17)11-13-18-5-10-27-13/h5,10H,3-4,6-9,11-12H2,1-2H3
• InChIKey: KYBHCSFFHRTBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3893445
• LogD (pH = 7.4): -0.9163312
• Log P: -0.71458083
• Molar Refractivity: 97.3756 cm^3
• Polarizability: 38.00526 Å^3
• Polar Surface Area: 92.28 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: -0.11
• LOG S: -0.72
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 6