4-methyl-3-[(2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamido)methyl]benzoic acid

• ChemBase ID: 559874
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)NCc1cc(C(=O)O)ccc1C)CC2)C
• Canonical SMILES: O=C(CN1CCC2(CC1)CCC(=O)N(C2)C)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C21H29N3O4/c1-15-3-4-16(20(27)28)11-17(15)12-22-18(25)13-24-9-7-21(8-10-24)6-5-19(26)23(2)14-21/h3-4,11H,5-10,12-14H2,1-2H3,(H,22,25)(H,27,28)
• InChIKey: GSCHQZDXFGSJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[(2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamido)methyl]benzoic acid
• IUPAC Traditional name: 4-methyl-3-[(2-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamido)methyl]benzoic acid
• Synonyms: 4-methyl-3-({[(2-methyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)acetyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.130076
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8035463
• LogD (pH = 7.4): -1.9492155
• Log P: -1.7987174
• Molar Refractivity: 106.8637 cm^3
• Polarizability: 40.86455 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -3.36
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5