3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]propanamide

• ChemBase ID: 783532
• Molecular Formular: C16H27N5OS
• Molecular Mass: 337.48348
• Monoisotopic Mass: 337.19363151
• SMILES: s1c(nnc1CCNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)N
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCc1nnc(s1)N
• InChI: InChI=1S/C16H27N5OS/c17-16-20-19-15(23-16)8-9-18-14(22)7-6-12-4-3-11-21-10-2-1-5-13(12)21/h12-13H,1-11H2,(H2,17,20)(H,18,22)/t12-,13+/m0/s1
• InChIKey: CBWDEAOBNYISIZ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]propanamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4415102
• LogD (pH = 7.4): -1.2342865
• Log P: 0.9662931
• Molar Refractivity: 94.1441 cm^3
• Polarizability: 35.461803 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.77
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6