8-(cyclopentylcarbamoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 656655
• Molecular Formular: C16H27N3O3
• Molecular Mass: 309.40388
• Monoisotopic Mass: 309.20524174
• SMILES: C(=O)(N1CCC2(CN(C(C(=O)O)C2)C)CC1)NC1CCCC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)NC1CCCC1
• InChI: InChI=1S/C16H27N3O3/c1-18-11-16(10-13(18)14(20)21)6-8-19(9-7-16)15(22)17-12-4-2-3-5-12/h12-13H,2-11H2,1H3,(H,17,22)(H,20,21)
• InChIKey: RVDDALQWRPNBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(cyclopentylcarbamoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(cyclopentylcarbamoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(cyclopentylamino)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5039482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9868956
• LogD (pH = 7.4): -1.9877093
• Log P: -1.986894
• Molar Refractivity: 83.0114 cm^3
• Polarizability: 32.431587 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -4.51
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2