9-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 843608
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncccc3)CC2)c(nns1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C19H23N5O2S/c1-14-17(27-22-21-14)18(26)23-10-7-19(8-11-23)6-5-16(25)24(13-19)12-15-4-2-3-9-20-15/h2-4,9H,5-8,10-13H2,1H3
• InChIKey: LZJILBOBALMQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.57891476
• LogD (pH = 7.4): 0.59637386
• Log P: 0.59660137
• Molar Refractivity: 102.699 cm^3
• Polarizability: 38.793896 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.18
• LOG S: -1.87
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3