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

• ChemBase ID: 682340
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: N1(C(=O)c2cc3c(nc(s3)N)c(c2)C)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H21N3OS/c1-9-4-12(6-15-16(9)20-18(19)23-15)17(22)21-7-13-10-2-3-11(5-10)14(13)8-21/h4,6,10-11,13-14H,2-3,5,7-8H2,1H3,(H2,19,20)/t10-,11+,13-,14+
• InChIKey: IIFCMSSLFJDOAT-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.790726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9752924
• LogD (pH = 7.4): 3.0066912
• Log P: 3.0071077
• Molar Refractivity: 91.7934 cm^3
• Polarizability: 35.73256 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.41
• LOG S: -3.65
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1