(1R,5S,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 816394
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCn1nccc1)CN(C2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc2c(c1)OCCO2)NCCn1cccn1
• InChI: InChI=1S/C20H24N4O3/c25-20(21-5-7-24-6-1-4-22-24)19-15-12-23(13-16(15)19)11-14-2-3-17-18(10-14)27-9-8-26-17/h1-4,6,10,15-16,19H,5,7-9,11-13H2,(H,21,25)/t15-,16+,19+
• InChIKey: KYCYGYCBWXGINQ-MNZLEMJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-(pyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.123802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1749728
• LogD (pH = 7.4): -0.40209475
• Log P: 0.5242826
• Molar Refractivity: 111.5903 cm^3
• Polarizability: 38.90155 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -3.36
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6