(1R,9R,12R,13S,14R,16S,17R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-14,18-diol

• ChemBase ID: 119583
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: [C@@]123[C@@H](N(c4c2cccc4)C)C2N4[C@H]([C@H](C1O)[C@H]([C@@H]([C@H]4O)CC)C2)C3
• Canonical SMILES: CC[C@H]1[C@@H]2CC3N([C@@H]1O)[C@@H]1[C@@H]2C(O)[C@]2([C@H]3N(C)c3c2cccc3)C1
• InChI: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14?,15-,16+,17-,18?,19+,20+/m0/s1
• InChIKey: CJDRUOGAGYHKKD-UDBMRWGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,12R,13S,14R,16S,17R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2(7),3,5-triene-14,18-diol
• IUPAC Traditional name: (1R,9R,12R,13S,14R,16S,17R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2(7),3,5-triene-14,18-diol
• Synonyms: (5aR,8R,9S,10R,11aS,12aR,13R)-9-ethyl-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-8,13-diol

Database IDs

• PubChem SID: 162107678
• PubChem CID: 16394596

CALCULATED PROPERTIES

• Acid pKa: 13.280155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1535305
• LogD (pH = 7.4): 1.6402448
• Log P: 1.8508078
• Molar Refractivity: 92.5658 cm^3
• Polarizability: 36.288525 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true