(1R,3S,4S)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 348520
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C([C@]12CC[C@@](C2(C)C)([C@H](C1)O)C)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H30N2O2/c1-13-14(2)24-17-7-6-15(10-16(13)17)12-23-19(26)22-9-8-21(5,18(25)11-22)20(22,3)4/h6-7,10,18,24-25H,8-9,11-12H2,1-5H3,(H,23,26)/t18-,21+,22-/m0/s1
• InChIKey: NWOBWWKOWVZTOY-BWAGFHJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4S)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: (1R,3S,4S)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
• Synonyms: (1R*,3S*,4S*)-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.628628
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.4341471
• LogD (pH = 7.4): 3.4341488
• Log P: 3.4341488
• Molar Refractivity: 104.1155 cm^3
• Polarizability: 41.53898 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.25
• LOG S: -4.56
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3