(1S,10S,11S,12S,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene

• ChemBase ID: 204023
• Molecular Formular: C19H26N2
• Molecular Mass: 282.42314
• Monoisotopic Mass: 282.20959884
• SMILES: [C@]123C(Nc4c2cccc4)[C@H]([C@H]2C[C@@H]1N(C[C@H]2CC)CC3)C
• Canonical SMILES: CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H](C)C3Nc1c4cccc1
• InChI: InChI=1S/C19H26N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h4-7,12-14,17-18,20H,3,8-11H2,1-2H3/t12-,13+,14?,17-,18?,19+/m0/s1
• InChIKey: KNZUAMRYQXIWSR-IEYVWXODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10S,11S,12S,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5-triene
• IUPAC Traditional name: (1S,10S,11S,12S,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5-triene

Database IDs

• PubChem SID: 164259933
• PubChem CID: 16401040

CALCULATED PROPERTIES

• Acid pKa: 19.999489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3553788
• LogD (pH = 7.4): -0.059673097
• Log P: 3.1412294
• Molar Refractivity: 88.0446 cm^3
• Polarizability: 33.97262 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds