2-[9-(1H-indol-5-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 504063
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc3c([nH]cc3)cc1)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)Cc2ccc3c(c2)cc[nH]3)CCC1=O)C
• InChI: InChI=1S/C21H27N3O3/c1-15(20(26)27)24-14-21(6-4-19(24)25)7-10-23(11-8-21)13-16-2-3-18-17(12-16)5-9-22-18/h2-3,5,9,12,15,22H,4,6-8,10-11,13-14H2,1H3,(H,26,27)
• InChIKey: QFSPBFSLVVPWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(1H-indol-5-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[9-(1H-indol-5-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-[9-(1H-indol-5-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.765654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7919416
• LogD (pH = 7.4): -0.79124266
• Log P: -0.78761864
• Molar Refractivity: 103.4278 cm^3
• Polarizability: 41.252224 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.48
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4