dimethyl({[(1R,5S,6S)-3-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase ID: 451646
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1C[C@@H]2[C@@H]([C@H]2CN(C)C)C1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1nn(c(c1)c1cccs1)C)C
• InChI: InChI=1S/C17H22N4OS/c1-19(2)8-11-12-9-21(10-13(11)12)17(22)14-7-15(20(3)18-14)16-5-4-6-23-16/h4-7,11-13H,8-10H2,1-3H3/t11-,12-,13+
• InChIKey: RVXHRCBDWSBQJX-XYYAHUGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[(1R,5S,6S)-3-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC Traditional name: dimethyl({[(1R,5S,6S)-3-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• Synonyms: N,N-dimethyl-1-((1R*,5S*,6r)-3-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}-3-azabicyclo[3.1.0]hex-6-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0963194
• LogD (pH = 7.4): -0.8268636
• Log P: 1.2938124
• Molar Refractivity: 103.5729 cm^3
• Polarizability: 36.1446 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.18
• LOG S: -2.77
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4