2-cyclopropanecarbonyl-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 562392
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1[nH]ccc1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1[nH]ccc1)C1CC1
• InChI: InChI=1S/C18H23N3O4/c22-15(12-3-4-12)21-11-18(10-14(21)17(24)25)5-8-20(9-6-18)16(23)13-2-1-7-19-13/h1-2,7,12,14,19H,3-6,8-11H2,(H,24,25)
• InChIKey: NNANJRSNJBYJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-(1H-pyrrol-2-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6572418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4805123
• LogD (pH = 7.4): -2.9625816
• Log P: 0.35962847
• Molar Refractivity: 90.002 cm^3
• Polarizability: 34.434185 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.77
• LOG S: -1.52
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3