3-({2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}sulfonyl)benzonitrile

• ChemBase ID: 860483
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)C2CC2)CC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H23N3O3S/c20-13-15-2-1-3-17(12-15)26(24,25)21-10-8-19(9-11-21)7-6-18(23)22(14-19)16-4-5-16/h1-3,12,16H,4-11,14H2
• InChIKey: ZOZUJTAQOQIUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}sulfonyl)benzonitrile
• IUPAC Traditional name: 3-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-ylsulfonyl}benzonitrile
• Synonyms: 3-[(2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)sulfonyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2328326
• LogD (pH = 7.4): 1.2328328
• Log P: 1.2328328
• Molar Refractivity: 98.1042 cm^3
• Polarizability: 38.58295 Å^3
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -3.85
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 2