4-methyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 772478
• Molecular Formular: C17H19N3O2S
• Molecular Mass: 329.41666
• Monoisotopic Mass: 329.11979786
• SMILES: N1(C(=O)c2cc3c(nc(s3)N)c(c2)C)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H19N3O2S/c1-8-4-9(5-14-15(8)19-17(18)23-14)16(21)20-6-10-11(7-20)13-3-2-12(10)22-13/h4-5,10-13H,2-3,6-7H2,1H3,(H2,18,19)/t10-,11+,12+,13-
• InChIKey: DBWGVXYIVRYIKR-FNFFVJSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-methyl-6-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1,3-benzothiazol-2-amine
• Synonyms: 4-methyl-6-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.790718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7809318
• LogD (pH = 7.4): 1.8123276
• Log P: 1.8127441
• Molar Refractivity: 88.7307 cm^3
• Polarizability: 34.596138 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.51
• LOG S: -2.04
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 1