8-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 725367
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: s1c(nnc1OC)CN1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: COc1nnc(s1)CN1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C18H22N4O2S/c1-24-17-21-20-15(25-17)12-22-9-7-18(8-10-22)11-14(16(23)19-18)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,19,23)
• InChIKey: SHHMSHDEUSLGOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.271799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42206737
• LogD (pH = 7.4): 1.124051
• Log P: 1.1470202
• Molar Refractivity: 97.4754 cm^3
• Polarizability: 37.244987 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.14
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4