2,3-dimethyl-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-7-carboxamide

• ChemBase ID: 327766
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCC1OC2(CCN(Cc3ccncc3)CC2)CC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C26H32N4O2/c1-18-19(2)29-24-22(18)4-3-5-23(24)25(31)28-16-21-6-9-26(32-21)10-14-30(15-11-26)17-20-7-12-27-13-8-20/h3-5,7-8,12-13,21,29H,6,9-11,14-17H2,1-2H3,(H,28,31)
• InChIKey: QVVIGWZKCOVGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-7-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-7-carboxamide
• Synonyms: 2,3-dimethyl-N-{[8-(4-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1H-indole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.841873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23518997
• LogD (pH = 7.4): 1.512214
• Log P: 2.7352715
• Molar Refractivity: 127.3616 cm^3
• Polarizability: 49.77791 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -6.79
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5