8-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 393238
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCO)CCC2)c(nc(s1)N)CC
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2sc(nc2CC)N)CCC1=O
• InChI: InChI=1S/C17H26N4O3S/c1-2-12-14(25-16(18)19-12)15(24)21-7-3-5-17(11-21)6-4-13(23)20(10-17)8-9-22/h22H,2-11H2,1H3,(H2,18,19)
• InChIKey: TWWKIPXGPWTACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.375358
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.098036624
• LogD (pH = 7.4): 0.100023896
• Log P: 0.1000493
• Molar Refractivity: 96.6148 cm^3
• Polarizability: 36.418827 Å^3
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.71
• LOG S: -2.58
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 4