9-(butane-2-sulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 494494
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1)C(CC)C
• Canonical SMILES: CCC(S(=O)(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C19H29N3O3S/c1-3-16(2)26(24,25)22-12-8-19(9-13-22)7-4-18(23)21(15-19)14-17-5-10-20-11-6-17/h5-6,10-11,16H,3-4,7-9,12-15H2,1-2H3
• InChIKey: MFANFGLUEMTIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(butane-2-sulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(butane-2-sulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(sec-butylsulfonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7941266
• LogD (pH = 7.4): 0.9021109
• Log P: 0.90373045
• Molar Refractivity: 101.4171 cm^3
• Polarizability: 40.28764 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.59
• LOG S: -2.02
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4