8-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 624428
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(CC(c4ccccc4)C)C3)CC2)c(nns1)C
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C20H24N4O3S/c1-14(16-6-4-3-5-7-16)12-24-13-20(27-19(24)26)8-10-23(11-9-20)18(25)17-15(2)21-22-28-17/h3-7,14H,8-13H2,1-2H3
• InChIKey: RNBOGYQDCBYHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.127128
• LogD (pH = 7.4): 2.127128
• Log P: 2.127128
• Molar Refractivity: 106.7091 cm^3
• Polarizability: 40.386333 Å^3
• Polar Surface Area: 75.63 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: 2.25
• LOG S: -4.04
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4