8-(but-3-en-1-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 771172
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: N1(C(=O)CCC2(C1)CN(CCC2)CCC=C)CCc1ncccc1
• Canonical SMILES: C=CCCN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C20H29N3O/c1-2-3-13-22-14-6-10-20(16-22)11-8-19(24)23(17-20)15-9-18-7-4-5-12-21-18/h2,4-5,7,12H,1,3,6,8-11,13-17H2
• InChIKey: XGSAHXITZSSVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(but-3-en-1-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(but-3-en-1-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(3-buten-1-yl)-2-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3590913
• LogD (pH = 7.4): -0.048837475
• Log P: 2.0758166
• Molar Refractivity: 97.5468 cm^3
• Polarizability: 38.098335 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -2.94
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6