methyl (1R,9R,16R,18R,21R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate

• ChemBase ID: 207352
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: [C@]123[C@@]4([C@H]5[C@@](C[C@H]1C(=O)OC)(CC3)CCCN5CC4)c1c(N2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@]23CCCN4[C@H]3[C@@]3([C@]1(CC2)Nc1c3cccc1)CC4
• InChI: InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18+,19+,20+,21+/m0/s1
• InChIKey: IYLRRIUNGGQRTN-FHKHNKIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,9R,16R,18R,21R)-2,12-diazahexacyclo[14.2.2.1^9,^1^2.0^1,^9.0^3,^8.0^1^6,^2^1]henicosa-3,5,7-triene-18-carboxylate
• IUPAC Traditional name: methyl (1R,9R,16R,18R,21R)-2,12-diazahexacyclo[14.2.2.1^9,^1^2.0^1,^9.0^3,^8.0^1^6,^2^1]henicosa-3,5,7-triene-18-carboxylate

Database IDs

• PubChem SID: 164263262
• PubChem CID: 11870911

CALCULATED PROPERTIES

• Acid pKa: 17.774042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1916164
• LogD (pH = 7.4): -0.48367456
• Log P: 2.286589
• Molar Refractivity: 97.0365 cm^3
• Polarizability: 37.735985 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds