{[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 580662
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1ncccc1)CC=C)CN(C(=O)c1occc1)C2
• Canonical SMILES: C=CCN(Cc1ccccn1)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccco1
• InChI: InChI=1S/C20H23N3O2/c1-2-9-22(11-15-6-3-4-8-21-15)12-16-17-13-23(14-18(16)17)20(24)19-7-5-10-25-19/h2-8,10,16-18H,1,9,11-14H2/t16-,17-,18+
• InChIKey: RGRUJSHTFQKJRR-NNZMDNLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: {[(1R,5S,6R)-3-(furan-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine
• Synonyms: N-{[(1R*,5S*,6r)-3-(2-furoyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}-N-(pyridin-2-ylmethyl)prop-2-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5263186
• LogD (pH = 7.4): 1.1310086
• Log P: 1.5154966
• Molar Refractivity: 96.625 cm^3
• Polarizability: 36.967445 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -1.83
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7