(4aS,8aS)-4a-hydroxy-N-(1,3,4-thiadiazol-2-yl)-decahydroisoquinoline-2-carboxamide

• ChemBase ID: 403350
• Molecular Formular: C12H18N4O2S
• Molecular Mass: 282.36192
• Monoisotopic Mass: 282.11504684
• SMILES: C(=O)(Nc1scnn1)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Nc1nncs1
• InChI: InChI=1S/C12H18N4O2S/c17-11(14-10-15-13-8-19-10)16-6-5-12(18)4-2-1-3-9(12)7-16/h8-9,18H,1-7H2,(H,14,15,17)/t9-,12-/m0/s1
• InChIKey: KZWVHYROWZPFDQ-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-4a-hydroxy-N-(1,3,4-thiadiazol-2-yl)-decahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: (4aS,8aS)-4a-hydroxy-N-(1,3,4-thiadiazol-2-yl)-octahydroisoquinoline-2-carboxamide
• Synonyms: (4aS*,8aS*)-4a-hydroxy-N-1,3,4-thiadiazol-2-yloctahydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 27.2801 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.206704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36537546
• LogD (pH = 7.4): 0.36474037
• Log P: 0.36538383
• Molar Refractivity: 74.2973 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 1
• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -1.64