8-(butane-1-sulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 756114
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1CC2(CN(C(=O)CC2)Cc2cnccc2)CCC1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C19H29N3O3S/c1-2-3-12-26(24,25)22-11-5-8-19(16-22)9-7-18(23)21(15-19)14-17-6-4-10-20-13-17/h4,6,10,13H,2-3,5,7-9,11-12,14-16H2,1H3
• InChIKey: NAXHFZKMTBYZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(butane-1-sulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(butane-1-sulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(butylsulfonyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86316794
• LogD (pH = 7.4): 0.9344327
• Log P: 0.9354423
• Molar Refractivity: 101.3215 cm^3
• Polarizability: 40.28789 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: 1.91
• LOG S: -2.3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 5