2-cyclopropanecarbonyl-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 631531
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1nc[nH]c1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1nc[nH]c1)C1CC1
• InChI: InChI=1S/C17H24N4O3/c22-15(12-1-2-12)21-10-17(7-14(21)16(23)24)3-5-20(6-4-17)9-13-8-18-11-19-13/h8,11-12,14H,1-7,9-10H2,(H,18,19)(H,23,24)
• InChIKey: WTWWMQOONSOZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4092777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5004525
• LogD (pH = 7.4): -2.6296375
• Log P: -2.4951682
• Molar Refractivity: 87.4692 cm^3
• Polarizability: 34.033775 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.99
• LOG S: -2.09
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4