1-methyl-2-oxo-8-{[4-(propan-2-yl)phenyl]carbamoyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 854458
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Nc1ccc(cc1)C(C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Nc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H27N3O4/c1-13(2)14-4-6-15(7-5-14)21-19(27)23-10-8-20(9-11-23)16(18(25)26)12-17(24)22(20)3/h4-7,13,16H,8-12H2,1-3H3,(H,21,27)(H,25,26)
• InChIKey: NVOOBPOUPFSIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-8-{[4-(propan-2-yl)phenyl]carbamoyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(4-isopropylphenyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{[(4-isopropylphenyl)amino]carbonyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.47
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 1.81

JChem

• Molar Refractivity: 102.175 cm^3
• Polarizability: 38.66776 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.021784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13568568
• LogD (pH = 7.4): -1.793548
• Log P: 1.3528961