8-(2-propyl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 645595
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C16H23N3O3S/c1-2-3-13-18-12(9-23-13)14(20)19-6-4-16(5-7-19)8-11(15(21)22)17-10-16/h9,11,17H,2-8,10H2,1H3,(H,21,22)
• InChIKey: SECPHWAIKXUNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-propyl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(2-propyl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.29031
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1886914
• LogD (pH = 7.4): -1.1887535
• Log P: -1.1886781
• Molar Refractivity: 86.9056 cm^3
• Polarizability: 33.633392 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.15
• LOG S: -4.91
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4