2-methyl-8-[3-(thiophen-3-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 678994
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)CCc1cscc1)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)CCc1cscc1
• InChI: InChI=1S/C17H24N2O3S/c1-18-12-17(10-14(18)16(21)22)5-7-19(8-6-17)15(20)3-2-13-4-9-23-11-13/h4,9,11,14H,2-3,5-8,10,12H2,1H3,(H,21,22)
• InChIKey: NBUBQJNRDFHKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[3-(thiophen-3-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-8-[3-(thiophen-3-yl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-methyl-8-[3-(3-thienyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5543227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1723408
• LogD (pH = 7.4): -1.1731502
• Log P: -1.1723362
• Molar Refractivity: 89.4535 cm^3
• Polarizability: 34.74462 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -5.0
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4