4-(benzenesulfonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 860997
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C)c1ccccc1
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H27N3O3S/c1-3-12-21-13-11-19(10-9-18(21)23)16-22(15-14-20(19)2)26(24,25)17-7-5-4-6-8-17/h3-8H,1,9-16H2,2H3
• InChIKey: UDGXZHVUCFJEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(benzenesulfonyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-allyl-1-methyl-4-(phenylsulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3403501
• LogD (pH = 7.4): 0.9891815
• Log P: 1.1210355
• Molar Refractivity: 102.8329 cm^3
• Polarizability: 40.58273 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -4.33
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3