(3S)-N,N-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-3-amine

• ChemBase ID: 641994
• Molecular Formular: C16H27N3S
• Molecular Mass: 293.47068
• Monoisotopic Mass: 293.19256888
• SMILES: n1c(sc2c1CCCC2)CN1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C16H27N3S/c1-18(2)13-7-5-6-10-19(11-13)12-16-17-14-8-3-4-9-15(14)20-16/h13H,3-12H2,1-2H3/t13-/m0/s1
• InChIKey: LVORAXCLZUGGCV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-3-amine
• IUPAC Traditional name: (3S)-N,N-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-3-amine
• Synonyms: (3S)-N,N-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-3-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.73
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 3.98

JChem

• Molar Refractivity: 85.9639 cm^3
• Polarizability: 33.472366 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47241005
• LogD (pH = 7.4): 0.78405637
• Log P: 3.0339892