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

• ChemBase ID: 120305
• 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)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1CCCC2=C[C@@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C24H31N3O3/c1-30-23(28)17-6-4-8-20(14-17)25-24(29)27-11-5-7-16-12-18-13-19(22(16)27)15-26-10-3-2-9-21(18)26/h4,6,8,12,14,18-19,21-22H,2-3,5,7,9-11,13,15H2,1H3,(H,25,29)/t18?,19?,21-,22-/m1/s1
• InChIKey: NAMYNPZIGRLNHM-SLMMIHQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(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 3-[(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 3-((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: 162214658
• PubChem CID: 71308020

CALCULATED PROPERTIES

• Acid pKa: 12.955128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22441715
• LogD (pH = 7.4): 1.0259311
• Log P: 3.1714952
• Molar Refractivity: 118.5241 cm^3
• Polarizability: 44.91501 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true