[(1S,12S,14S,15E)-15-ethylidene-7-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

• ChemBase ID: 305646
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: c1(ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C([C@H](C2)/C(=C\C)/C3)CO)OC
• Canonical SMILES: OCC1[C@@H]2Cc3c([C@H]4N2C/C(=C/C)/[C@H]1C4)[nH]c1c3cc(OC)cc1
• InChI: InChI=1S/C20H24N2O2/c1-3-11-9-22-18-8-15-14-6-12(24-2)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/b11-3-/t13-,16?,18+,19+/m1/s1
• InChIKey: YTIVOMMYBBBYFH-JWYAXXBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,12S,14S,15E)-15-ethylidene-7-methoxy-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
• IUPAC Traditional name: [(1S,12S,14S,15E)-15-ethylidene-7-methoxy-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
• Synonyms: Lochnerine

Database IDs

• CAS Number: 522-47-4

CALCULATED PROPERTIES

• Acid pKa: 15.376233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8895813
• LogD (pH = 7.4): 1.982368
• Log P: 2.050776
• Molar Refractivity: 95.784 cm^3
• Polarizability: 37.964317 Å^3
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder