9-(butane-1-sulfonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 497736
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H29N3O3S/c1-2-3-14-26(24,25)22-12-9-19(10-13-22)8-7-18(23)21(16-19)15-17-6-4-5-11-20-17/h4-6,11H,2-3,7-10,12-16H2,1H3
• InChIKey: YHVRZUXQIALDDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(butane-1-sulfonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(butane-1-sulfonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(butylsulfonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84332037
• LogD (pH = 7.4): 0.8607792
• Log P: 0.8610068
• Molar Refractivity: 100.9533 cm^3
• Polarizability: 40.288727 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.78
• LOG S: -2.19
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 5