(1'S,3S,7'Z,8'R)-7'-ethylidene-6-hydroxy-1-methoxy-1,2-dihydro-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.04,9]dodecane]-2-one

• ChemBase ID: 305970
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: [C@@]12(CC3C4[C@H](C[C@@H]1OC4)/C(=C/C)/CN3)C(=O)N(c1c2ccc(c1)O)OC
• Canonical SMILES: CON1c2cc(O)ccc2[C@@]2(C1=O)CC1NC/C(=C\C)/[C@H]3C[C@@H]2OCC13
• InChI: InChI=1S/C20H24N2O4/c1-3-11-9-21-16-8-20(18-7-13(11)14(16)10-26-18)15-5-4-12(23)6-17(15)22(25-2)19(20)24/h3-6,13-14,16,18,21,23H,7-10H2,1-2H3/b11-3+/t13-,14?,16?,18-,20-/m0/s1
• InChIKey: FALAMCOLIJTCTR-JXXIQLPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3S,7'Z,8'R)-7'-ethylidene-6-hydroxy-1-methoxy-1,2-dihydro-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.0^4,^9]dodecane]-2-one
• IUPAC Traditional name: (1'S,3S,7'Z,8'R)-7'-ethylidene-6-hydroxy-1-methoxy-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.0^4,^9]dodecane]-2-one
• Synonyms: 11-Hydroxyrankinidine

Database IDs

• CAS Number: 122590-03-8

CALCULATED PROPERTIES

• Acid pKa: 8.791311
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8113798
• LogD (pH = 7.4): -0.60007596
• Log P: 0.51604503
• Molar Refractivity: 96.7803 cm^3
• Polarizability: 37.667927 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder