2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 434647
• Molecular Formular: C19H28N6OS
• Molecular Mass: 388.53022
• Monoisotopic Mass: 388.20453055
• SMILES: c1(sc(nn1)CCC)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: CCCc1nnc(s1)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C19H28N6OS/c1-2-3-16-22-23-18(27-16)24-10-7-19(8-11-24)6-4-17(26)25(13-19)9-5-15-12-20-14-21-15/h12,14H,2-11,13H2,1H3,(H,20,21)
• InChIKey: GFWCTAKTYAYMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8287472
• LogD (pH = 7.4): 1.5657799
• Log P: 1.617786
• Molar Refractivity: 107.8664 cm^3
• Polarizability: 40.27408 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.86
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6