N-cyclopropyl-3-({2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}sulfonyl)benzamide

• ChemBase ID: 853247
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(N1CC2(OC(=O)NC2)CCC1)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)S(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C17H21N3O5S/c21-15(19-13-5-6-13)12-3-1-4-14(9-12)26(23,24)20-8-2-7-17(11-20)10-18-16(22)25-17/h1,3-4,9,13H,2,5-8,10-11H2,(H,18,22)(H,19,21)
• InChIKey: SVUCIYUJTVLKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-({2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}sulfonyl)benzamide
• IUPAC Traditional name: N-cyclopropyl-3-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-ylsulfonyl}benzamide
• Synonyms: N-cyclopropyl-3-[(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.4254716
• LogD (pH = 7.4): 0.42546377
• Log P: 0.42547184
• Molar Refractivity: 93.3446 cm^3
• Polarizability: 36.696243 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.078291
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.11
• LOG S: -2.91
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2