(2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-benzenesulfonamido-3-methylbutanamide

• ChemBase ID: 221468
• Molecular Formular: C21H33N3O3S
• Molecular Mass: 407.57002
• Monoisotopic Mass: 407.22426293
• SMILES: S(=O)(=O)(N[C@H](C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C(C)C)c1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)NS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C21H33N3O3S/c1-16(2)20(23-28(26,27)18-10-4-3-5-11-18)21(25)22-15-17-9-8-14-24-13-7-6-12-19(17)24/h3-5,10-11,16-17,19-20,23H,6-9,12-15H2,1-2H3,(H,22,25)/t17-,19+,20-/m0/s1
• InChIKey: ZVVINHNERSCXLG-SXLOBPIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-benzenesulfonamido-3-methylbutanamide
• IUPAC Traditional name: (2S)-N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-benzenesulfonamido-3-methylbutanamide

Database IDs

• PubChem SID: 164277378
• PubChem CID: 29147418

CALCULATED PROPERTIES

• Acid pKa: 10.227926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.77916175
• LogD (pH = 7.4): 0.5426322
• Log P: 2.2852566
• Molar Refractivity: 111.3881 cm^3
• Polarizability: 44.50442 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds