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

• ChemBase ID: 846728
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc3c([nH]cc3)cc1)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2ccc3c(c2)cc[nH]3)CCC1=O
• InChI: InChI=1S/C21H29N3O2/c1-26-13-12-24-16-21(6-4-20(24)25)7-10-23(11-8-21)15-17-2-3-19-18(14-17)5-9-22-19/h2-3,5,9,14,22H,4,6-8,10-13,15-16H2,1H3
• InChIKey: NXGIEWJOYVHRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4335755
• LogD (pH = 7.4): 0.0624644
• Log P: 1.8509724
• Molar Refractivity: 103.8928 cm^3
• Polarizability: 41.4526 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.41
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 5