methyl 2-{[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino}benzoate

• ChemBase ID: 120295
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C(=O)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCCC2=C[C@@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C24H31N3O3/c1-30-23(28)19-8-2-3-9-20(19)25-24(29)27-12-6-7-16-13-17-14-18(22(16)27)15-26-11-5-4-10-21(17)26/h2-3,8-9,13,17-18,21-22H,4-7,10-12,14-15H2,1H3,(H,25,29)/t17?,18?,21-,22-/m1/s1
• InChIKey: BHLCSNOXDNLSFX-ODMAOCJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbonylamino]benzoate
• Synonyms: methyl 2-((6R,6aR,13R,13aS)-2,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-1H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine-1-carboxamido)benzoate

Database IDs

• PubChem SID: 162214648
• PubChem CID: 71308016

CALCULATED PROPERTIES

• Acid pKa: 11.777847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42559326
• LogD (pH = 7.4): 1.6759619
• Log P: 3.821495
• Molar Refractivity: 118.5241 cm^3
• Polarizability: 44.916946 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true