2-[3-oxo-9-(quinolin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid

• ChemBase ID: 720211
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc3c(cc1)cccc3)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)Cc2ccc3c(n2)cccc3)CCC1=O
• InChI: InChI=1S/C21H25N3O3/c25-19-7-8-21(15-24(19)14-20(26)27)9-11-23(12-10-21)13-17-6-5-16-3-1-2-4-18(16)22-17/h1-6H,7-15H2,(H,26,27)
• InChIKey: PUSSDNFMXSTYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-9-(quinolin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• IUPAC Traditional name: [3-oxo-9-(quinolin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• Synonyms: [3-oxo-9-(quinolin-2-ylmethyl)-2,9-diazaspiro[5.5]undec-2-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6940963
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2116423
• LogD (pH = 7.4): -1.2738075
• Log P: -1.2098874
• Molar Refractivity: 101.2465 cm^3
• Polarizability: 40.823826 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -3.12
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4