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

• ChemBase ID: 227385
• Molecular Formular: C24H37N3O3
• Molecular Mass: 415.56888
• Monoisotopic Mass: 415.28349206
• SMILES: C(=O)(N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)NC1(C(=O)OC)CCCCC1
• Canonical SMILES: COC(=O)C1(CCCCC1)NC(=O)N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C24H37N3O3/c1-30-22(28)24(10-4-2-5-11-24)25-23(29)27-13-7-8-17-14-18-15-19(21(17)27)16-26-12-6-3-9-20(18)26/h14,18-21H,2-13,15-16H2,1H3,(H,25,29)/t18-,19-,20+,21+/m0/s1
• InChIKey: AXQFVZANACODJQ-UWHLTILDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbonyl]amino}cyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbonylamino]cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164283295
• PubChem CID: 71754515

CALCULATED PROPERTIES

• Acid pKa: 14.029694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5941696
• LogD (pH = 7.4): 0.65617937
• Log P: 2.8017447
• Molar Refractivity: 116.8481 cm^3
• Polarizability: 45.687634 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds