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

• ChemBase ID: 303961
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: [C@@]12(CC3C4[C@H](C[C@@H]1OC4)/C(=C/C)/CN3C)C(=O)N(c1c2cccc1)OC
• Canonical SMILES: CON1c2ccccc2[C@@]2(C1=O)CC1N(C)C/C(=C\C)/[C@H]3C[C@@H]2OCC13
• InChI: InChI=1S/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15?,18?,19-,21-/m0/s1
• InChIKey: SJKRPUOXUNOPOP-MDYJQAGHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82375-29-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.240352
• LogD (pH = 7.4): 0.2898735
• Log P: 2.0189419
• Molar Refractivity: 100.0941 cm^3
• Polarizability: 38.889854 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder