(1R,2R,4R)-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 378691
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cc2c(OCO2)cc1)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N(Cc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N2O3/c25-22(19-9-15-3-5-18(19)8-15)24(13-17-2-1-7-23-11-17)12-16-4-6-20-21(10-16)27-14-26-20/h1-7,10-11,15,18-19H,8-9,12-14H2/t15-,18+,19-/m1/s1
• InChIKey: DDPUINPCFAAPMT-AYOQOUSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2R,4R)-N-(2H-1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2R*,4R*)-N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6166325
• LogD (pH = 7.4): 2.6878858
• Log P: 2.6888952
• Molar Refractivity: 102.1073 cm^3
• Polarizability: 39.404568 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -2.25
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5