methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

• ChemBase ID: 207543
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN3[C@@H]1C(=CC(C2)C3)CC)C(=O)OC
• Canonical SMILES: CCC1=CC2CN3[C@H]1[C@@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2
• InChI: InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19?,21-/m0/s1
• InChIKey: CMKFQVZJOWHHDV-BPLLPPDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.0^2,^1^0.0^4,^9.0^1^3,^1^8]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
• IUPAC Traditional name: methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.0^2,^1^0.0^4,^9.0^1^3,^1^8]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

Database IDs

• PubChem SID: 164263453
• PubChem CID: 5315744

CALCULATED PROPERTIES

• Acid pKa: 16.37115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2133898
• LogD (pH = 7.4): 2.8449984
• Log P: 3.191243
• Molar Refractivity: 98.7115 cm^3
• Polarizability: 39.27758 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds