{[(1R,5S,6S)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase ID: 826762
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1sc(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1C[C@@H]2[C@H](C1)[C@H]2CN(C)C
• InChI: InChI=1S/C19H25N3OS/c1-21(2)10-16-17-11-22(12-18(16)17)9-15-8-20-19(24-15)13-5-4-6-14(7-13)23-3/h4-8,16-18H,9-12H2,1-3H3/t16-,17-,18+
• InChIKey: OSKINTYFFNHGCM-NNZMDNLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R,5S,6S)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC Traditional name: {[(1R,5S,6S)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• Synonyms: 1-((1R*,5S*,6r)-3-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-azabicyclo[3.1.0]hex-6-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.0425954
• LogD (pH = 7.4): -1.3033731
• Log P: 2.437463
• Molar Refractivity: 109.3661 cm^3
• Polarizability: 39.0712 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -3.12
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6