2-butyl-8-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 561205
• Molecular Formular: C19H30N4O2S
• Molecular Mass: 378.5321
• Monoisotopic Mass: 378.20894722
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCCC)CCC2)c(nns1)CCC
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2snnc2CCC)CCC1=O
• InChI: InChI=1S/C19H30N4O2S/c1-3-5-11-22-13-19(10-8-16(22)24)9-6-12-23(14-19)18(25)17-15(7-4-2)20-21-26-17/h3-14H2,1-2H3
• InChIKey: KGSSCQYYVGLNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6332393
• LogD (pH = 7.4): 2.6332397
• Log P: 2.6332397
• Molar Refractivity: 103.713 cm^3
• Polarizability: 39.289032 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.45
• LOG S: -4.05
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6