methyl 4-{[3-ethyl-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate

• ChemBase ID: 746822
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C(=O)OC)CCC(C)C
• InChI: InChI=1S/C23H33N3O4/c1-5-25-21(28)23(26(22(25)29)13-10-17(2)3)11-14-24(15-12-23)16-18-6-8-19(9-7-18)20(27)30-4/h6-9,17H,5,10-16H2,1-4H3
• InChIKey: IHYNZKWADZTOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[3-ethyl-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[3-ethyl-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}benzoate
• Synonyms: methyl 4-{[3-ethyl-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17019902
• LogD (pH = 7.4): 1.936857
• Log P: 2.947761
• Molar Refractivity: 116.1391 cm^3
• Polarizability: 44.863525 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: 3.31
• LOG S: -4.06
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5