dimethyl({[(1R,5S,6S)-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase ID: 317101
• Molecular Formular: C17H24N2OS
• Molecular Mass: 304.45026
• Monoisotopic Mass: 304.1609344
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)c1scc3c1CCCC3)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1scc2c1CCCC2)C
• InChI: InChI=1S/C17H24N2OS/c1-18(2)7-13-14-8-19(9-15(13)14)17(20)16-12-6-4-3-5-11(12)10-21-16/h10,13-15H,3-9H2,1-2H3/t13-,14-,15+
• InChIKey: SRQYVFDNTIHERX-QKDCVEJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[(1R,5S,6S)-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC Traditional name: dimethyl({[(1R,5S,6S)-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• Synonyms: N,N-dimethyl-1-[(1R*,5S*,6r)-3-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-azabicyclo[3.1.0]hex-6-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8892682
• LogD (pH = 7.4): 0.3801871
• Log P: 2.500863
• Molar Refractivity: 87.51 cm^3
• Polarizability: 33.101025 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.34
• LOG S: -3.42
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3