(1S,2R,15R,16R,21S)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-3(11),5,7,9-tetraene hydrate

• ChemBase ID: 204166
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c12[C@@H]3N([C@H]4[C@H]5[C@@H]([C@H]3CC4)NCCC5)CCc1c1c([nH]2)cccc1.O
• Canonical SMILES: C1CC[C@@H]2[C@H](N1)[C@H]1CC[C@H]2N2[C@H]1c1[nH]c3c(c1CC2)cccc3.O
• InChI: InChI=1S/C20H25N3.H2O/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18;/h1-2,4,6,14-15,17-18,20-22H,3,5,7-11H2;1H2/t14-,15-,17+,18-,20+;/m0./s1
• InChIKey: PUROHEJYCKIRSS-RRFRIMACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,15R,16R,21S)-4,14,20-triazahexacyclo[13.6.2.0^2,^1^4.0^3,^1^1.0^5,^1^0.0^1^6,^2^1]tricosa-3(11),5,7,9-tetraene hydrate
• IUPAC Traditional name: (1S,2R,15R,16R,21S)-4,14,20-triazahexacyclo[13.6.2.0^2,^1^4.0^3,^1^1.0^5,^1^0.0^1^6,^2^1]tricosa-3(11),5,7,9-tetraene hydrate

Database IDs

• PubChem SID: 164260076
• PubChem CID: 16401073

CALCULATED PROPERTIES

• Acid pKa: 16.36755
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.462022
• LogD (pH = 7.4): -0.24578363
• Log P: 2.6373053
• Molar Refractivity: 92.9427 cm^3
• Polarizability: 37.765114 Å^3
• Polar Surface Area: 31.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Rare Genuine Natural Compounds