methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

• ChemBase ID: 125182
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: O=C(OC)[C@]12c3[nH]c4ccccc4c3CCN3C1[C@H](CC(C2)C3)CCOC
• Canonical SMILES: COCC[C@H]1CC2CN3C1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2
• InChI: InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14?,15-,20?,22+/m0/s1
• InChIKey: DTJQBBHYRQYDEG-YHIIEBRDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0^2,^1^0.0^4,^9.0^1^3,^1^8]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• IUPAC Traditional name: 18-methoxycoronaridine
• Synonyms: 18-Methoxycoronaridine

Database IDs

• CAS Number: 308123-60-6
• PubChem SID: 162219532
• PubChem CID: 10248465
• Chemspider ID: 8423952
• Wikipedia Title: 18-Methoxycoronaridine

CALCULATED PROPERTIES

• Acid pKa: 16.3786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07293987
• LogD (pH = 7.4): 1.6912304
• Log P: 2.7253165
• Molar Refractivity: 104.6184 cm^3
• Polarizability: 42.032257 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true