2-{9-[(2-chlorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase ID: 693102
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(Cl)cccc1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)Cc2ccccc2Cl)CCC1=O
• InChI: InChI=1S/C18H23ClN2O3/c19-15-4-2-1-3-14(15)11-20-9-7-18(8-10-20)6-5-16(22)21(13-18)12-17(23)24/h1-4H,5-13H2,(H,23,24)
• InChIKey: GRHILNYWRHBGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-[(2-chlorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC Traditional name: {9-[(2-chlorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• Synonyms: [9-(2-chlorobenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.716712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84934586
• LogD (pH = 7.4): -0.8912073
• Log P: -0.84673923
• Molar Refractivity: 92.6522 cm^3
• Polarizability: 36.112396 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.62
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4