2-methyl-8-(2-methyl-1,3-benzothiazole-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 714393
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: n1c(sc2c1ccc(C(=O)N1CCC3(CN(C(C(=O)O)C3)C)CC1)c2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C19H23N3O3S/c1-12-20-14-4-3-13(9-16(14)26-12)17(23)22-7-5-19(6-8-22)10-15(18(24)25)21(2)11-19/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: WEXDKWFMHVTNHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-(2-methyl-1,3-benzothiazole-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-8-(2-methyl-1,3-benzothiazole-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-methyl-8-[(2-methyl-1,3-benzothiazol-6-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.158524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1150033
• LogD (pH = 7.4): -1.1152273
• Log P: -1.1145936
• Molar Refractivity: 99.2067 cm^3
• Polarizability: 39.227695 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -4.4
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 2