methyl 4-({2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}sulfonyl)benzoate

• ChemBase ID: 861386
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)C2)CC)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)S(=O)(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C18H24N2O5S/c1-3-19-13-18(12-16(19)21)8-10-20(11-9-18)26(23,24)15-6-4-14(5-7-15)17(22)25-2/h4-7H,3,8-13H2,1-2H3
• InChIKey: IXVBWGQHTOBHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}sulfonyl)benzoate
• IUPAC Traditional name: methyl 4-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-ylsulfonyl}benzoate
• Synonyms: methyl 4-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)sulfonyl]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8268881
• LogD (pH = 7.4): 0.8268883
• Log P: 0.8268883
• Molar Refractivity: 97.3443 cm^3
• Polarizability: 38.259193 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.47
• LOG S: -4.08
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4