3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

• ChemBase ID: 340329
• Molecular Formular: C16H24N4OS
• Molecular Mass: 320.45296
• Monoisotopic Mass: 320.16708241
• SMILES: c1(sc(nn1)CC)NC(=O)CCN1C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1
• Canonical SMILES: CCc1nnc(s1)NC(=O)CCN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H24N4OS/c1-2-15-18-19-16(22-15)17-14(21)5-6-20-8-12-10-3-4-11(7-10)13(12)9-20/h10-13H,2-9H2,1H3,(H,17,19,21)/t10-,11+,12-,13+
• InChIKey: OHXZKOALZCUQLZ-MPZDIEGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
• Synonyms: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.500434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5489508
• LogD (pH = 7.4): -0.3069151
• Log P: 1.5814617
• Molar Refractivity: 89.4995 cm^3
• Polarizability: 33.51811 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -3.73
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5