2-butyl-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 793757
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)Cc2cnccc2)CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)Cc2cccnc2)CCC1=O
• InChI: InChI=1S/C20H29N3O2/c1-2-3-11-22-15-20(9-7-18(22)24)8-5-12-23(16-20)19(25)13-17-6-4-10-21-14-17/h4,6,10,14H,2-3,5,7-9,11-13,15-16H2,1H3
• InChIKey: AFAIXQZGDCPYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-(3-pyridinylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3170466
• LogD (pH = 7.4): 1.3969342
• Log P: 1.3980811
• Molar Refractivity: 97.706 cm^3
• Polarizability: 38.009773 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -2.0
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5