8-cyclopropanecarbonyl-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 646542
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1sccc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cccs1)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H24N2O3S/c21-16(13-3-4-13)19-7-5-18(6-8-19)10-15(17(22)23)20(12-18)11-14-2-1-9-24-14/h1-2,9,13,15H,3-8,10-12H2,(H,22,23)
• InChIKey: QCFPHMKERPCNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyclopropanecarbonyl-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-cyclopropanecarbonyl-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(cyclopropylcarbonyl)-2-(2-thienylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.870952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81413203
• LogD (pH = 7.4): -0.8150532
• Log P: -0.8141018
• Molar Refractivity: 91.9265 cm^3
• Polarizability: 35.861553 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: 1.16
• LOG S: -4.8
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4