8-cyclopropanecarbonyl-2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 694015
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1sc(cc1)C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccc(s1)C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H26N2O3S/c1-13-2-5-15(25-13)11-21-12-19(10-16(21)18(23)24)6-8-20(9-7-19)17(22)14-3-4-14/h2,5,14,16H,3-4,6-12H2,1H3,(H,23,24)
• InChIKey: SIGVCGAVQAKJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyclopropanecarbonyl-2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-cyclopropanecarbonyl-2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(cyclopropylcarbonyl)-2-[(5-methyl-2-thienyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9929031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16841494
• LogD (pH = 7.4): -0.1689545
• Log P: -0.16835614
• Molar Refractivity: 96.9828 cm^3
• Polarizability: 37.617474 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: 1.62
• LOG S: -5.3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4