methyl 2-(4-{[(1R,2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioyl]amino}phenyl)acetate

• ChemBase ID: 206762
• Molecular Formular: C25H33N3O2S
• Molecular Mass: 439.61342
• Monoisotopic Mass: 439.22934831
• SMILES: C(=S)(N1[C@@H]2C(=CC3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1ccc(CC(=O)OC)cc1
• Canonical SMILES: COC(=O)Cc1ccc(cc1)NC(=S)N1CCCC2=CC3C[C@@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C25H33N3O2S/c1-30-23(29)13-17-7-9-21(10-8-17)26-25(31)28-12-4-5-18-14-19-15-20(24(18)28)16-27-11-3-2-6-22(19)27/h7-10,14,19-20,22,24H,2-6,11-13,15-16H2,1H3,(H,26,31)/t19?,20-,22-,24-/m1/s1
• InChIKey: HTFIDJSGQLUDQV-QOSLIDRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{[(1R,2S,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioyl]amino}phenyl)acetate
• IUPAC Traditional name: methyl 2-{4-[(1R,2S,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioylamino]phenyl}acetate

Database IDs

• PubChem SID: 164262672
• PubChem CID: 45356329

CALCULATED PROPERTIES

• Acid pKa: 9.113769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46592805
• LogD (pH = 7.4): 1.7746673
• Log P: 3.0944886
• Molar Refractivity: 130.5664 cm^3
• Polarizability: 50.163895 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds