(1'R,3S,7'R)-6'-ethyl-11'-hydroxy-1-methoxy-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.04,8]undecan]-5'-en-2-one

• ChemBase ID: 305904
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: [C@@]12(CC3C4[C@@H](C([C@@H]1OC4)O)C(=N3)CC)C(=O)N(c1c2cccc1)OC
• Canonical SMILES: CON1c2ccccc2[C@@]2(C1=O)CC1N=C([C@@H]3C([C@@H]2OCC13)O)CC
• InChI: InChI=1S/C19H22N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,13,15-17,22H,3,8-9H2,1-2H3/t10?,13?,15-,16?,17+,19+/m1/s1
• InChIKey: FLDAHLDTMBMPJD-CFADYDLLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,3S,7'R)-6'-ethyl-11'-hydroxy-1-methoxy-1,2-dihydro-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^4,^8]undecan]-5'-en-2-one
• IUPAC Traditional name: (1'R,3S,7'R)-6'-ethyl-11'-hydroxy-1-methoxy-10'-oxa-5'-azaspiro[indole-3,2'-tricyclo[5.3.1.0^4,^8]undecan]-5'-en-2-one
• Synonyms: 14-Hydroxygelsenicine; Humantenidine

Database IDs

• CAS Number: 114027-39-3

CALCULATED PROPERTIES

• Acid pKa: 13.77263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5175488
• LogD (pH = 7.4): 1.0882636
• Log P: 1.1036178
• Molar Refractivity: 90.0226 cm^3
• Polarizability: 35.303604 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder