N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)benzamide

• ChemBase ID: 720556
• Molecular Formular: C28H38N4O5S
• Molecular Mass: 542.69012
• Monoisotopic Mass: 542.25629134
• SMILES: S(=O)(=O)(c1cc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc(c1)NCc1cc2c(OCCO2)cc1)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2ccc3c(c2)OCCO3)cc(c1)S(=O)(=O)N(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H38N4O5S/c1-31(2)38(34,35)24-16-22(28(33)30-19-21-6-5-11-32-10-4-3-7-25(21)32)15-23(17-24)29-18-20-8-9-26-27(14-20)37-13-12-36-26/h8-9,14-17,21,25,29H,3-7,10-13,18-19H2,1-2H3,(H,30,33)/t21-,25+/m0/s1
• InChIKey: MQNQNVQYHFEKTI-SQJMNOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)benzamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-(dimethylsulfamoyl)benzamide
• Synonyms: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]-5-[(dimethylamino)sulfonyl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.12648
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1108608
• LogD (pH = 7.4): 0.24011952
• Log P: 2.2504256
• Molar Refractivity: 149.7307 cm^3
• Polarizability: 57.50258 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.12
• LOG S: -5.48
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 7