7-[(2,3-difluorophenyl)methyl]-2-(1H-indole-6-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 571300
• Molecular Formular: C24H25F2N3O
• Molecular Mass: 409.4716064
• Monoisotopic Mass: 409.19656888
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H25F2N3O/c25-20-4-1-3-19(22(20)26)14-28-11-2-8-24(15-28)9-12-29(16-24)23(30)18-6-5-17-7-10-27-21(17)13-18/h1,3-7,10,13,27H,2,8-9,11-12,14-16H2
• InChIKey: WNOKWJANLNHIIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-difluorophenyl)methyl]-2-(1H-indole-6-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-difluorophenyl)methyl]-2-(1H-indole-6-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,3-difluorobenzyl)-2-(1H-indol-6-ylcarbonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0477347
• LogD (pH = 7.4): 3.6343594
• Log P: 3.9276595
• Molar Refractivity: 113.8433 cm^3
• Polarizability: 43.896854 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.04
• LOG S: -5.48
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3