9-(1H-indol-5-ylmethyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 619585
• Molecular Formular: C26H31N3O
• Molecular Mass: 401.54384
• Monoisotopic Mass: 401.24671263
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc3c([nH]cc3)cc1)CC2)CCc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCN(CC2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C26H31N3O/c30-25-8-11-26(20-29(25)15-10-21-4-2-1-3-5-21)12-16-28(17-13-26)19-22-6-7-24-23(18-22)9-14-27-24/h1-7,9,14,18,27H,8,10-13,15-17,19-20H2
• InChIKey: UMUWIJJQKOGXIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1H-indol-5-ylmethyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1H-indol-5-ylmethyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(1H-indol-5-ylmethyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6265343
• LogD (pH = 7.4): 2.1225743
• Log P: 3.9110823
• Molar Refractivity: 122.2169 cm^3
• Polarizability: 48.576893 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.07
• LOG S: -5.6
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5