N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-chloro-3-(1,1-dioxo-1λ6,2-thiazinan-2-yl)benzamide

• ChemBase ID: 227112
• Molecular Formular: C21H30ClN3O3S
• Molecular Mass: 439.9992
• Monoisotopic Mass: 439.16964052
• SMILES: S1(=O)(=O)N(c2cc(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)ccc2Cl)CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCCCS1(=O)=O)Cl)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30ClN3O3S/c22-18-9-8-16(14-20(18)25-12-3-4-13-29(25,27)28)21(26)23-15-17-6-5-11-24-10-2-1-7-19(17)24/h8-9,14,17,19H,1-7,10-13,15H2,(H,23,26)/t17-,19+/m0/s1
• InChIKey: NCZUIJVXRPVKCM-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-chloro-3-(1,1-dioxo-1λ^6,2-thiazinan-2-yl)benzamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-chloro-3-(1,1-dioxo-1λ^6,2-thiazinan-2-yl)benzamide

Database IDs

• PubChem SID: 164283022
• PubChem CID: 71754249

CALCULATED PROPERTIES

• Acid pKa: 14.627519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1208491
• LogD (pH = 7.4): 0.21702513
• Log P: 2.2455056
• Molar Refractivity: 116.0651 cm^3
• Polarizability: 45.503067 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds