2-acetyl-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 615649
• Molecular Formular: C16H20N2O4S
• Molecular Mass: 336.406
• Monoisotopic Mass: 336.11437813
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cscc1)CC2)C(=O)C
• Canonical SMILES: O=C(c1ccsc1)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H20N2O4S/c1-11(19)18-10-16(8-13(18)15(21)22)3-5-17(6-4-16)14(20)12-2-7-23-9-12/h2,7,9,13H,3-6,8,10H2,1H3,(H,21,22)
• InChIKey: YIHGWMNZECSGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-(3-thienylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4663455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6636316
• LogD (pH = 7.4): -3.0247812
• Log P: 0.36038896
• Molar Refractivity: 85.0723 cm^3
• Polarizability: 32.473423 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -2.81
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2