(1R,5S,6S)-N-methyl-3-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-N-(propan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 579755
• Molecular Formular: C20H30N2O2S
• Molecular Mass: 362.5294
• Monoisotopic Mass: 362.20279921
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1sc(cc1)C1OCCCC1)C(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(s1)C1CCCCO1)C)C
• InChI: InChI=1S/C20H30N2O2S/c1-13(2)21(3)20(23)19-15-11-22(12-16(15)19)10-14-7-8-18(25-14)17-6-4-5-9-24-17/h7-8,13,15-17,19H,4-6,9-12H2,1-3H3/t15-,16+,17?,19+
• InChIKey: XALFGPYSKZPOSB-DOAUHPDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-N-methyl-3-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-N-(propan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6S)-N-isopropyl-N-methyl-3-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-N-isopropyl-N-methyl-3-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.27392888
• LogD (pH = 7.4): 1.4755251
• Log P: 2.609859
• Molar Refractivity: 101.7579 cm^3
• Polarizability: 39.684715 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.65
• LOG S: -3.25
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5