methyl (1'R,3S,3'R,8'S,9'S)-9'-ethyl-5,6-dimethoxy-2-oxo-1,2-dihydro-7'-azaspiro[indole-3,4'-tricyclo[5.3.1.03,8]undecane]-3'-carboxylate

• ChemBase ID: 306203
• Molecular Formular: C23H30N2O5
• Molecular Mass: 414.4947
• Monoisotopic Mass: 414.21547207
• SMILES: c1(c(cc2c(c1)[C@@]1(C(=O)N2)CCN2[C@@H]3[C@]1(C[C@@H](C[C@@H]3CC)C2)C(=O)OC)OC)OC
• Canonical SMILES: CC[C@H]1C[C@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)[C@@]1(CC3)C(=O)Nc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C23H30N2O5/c1-5-14-8-13-11-23(21(27)30-4)19(14)25(12-13)7-6-22(23)15-9-17(28-2)18(29-3)10-16(15)24-20(22)26/h9-10,13-14,19H,5-8,11-12H2,1-4H3,(H,24,26)/t13-,14+,19+,22-,23-/m1/s1
• InChIKey: WSANFVMOMGTHSN-LBHSHRESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1'R,3S,3'R,8'S,9'S)-9'-ethyl-5,6-dimethoxy-2-oxo-1,2-dihydro-7'-azaspiro[indole-3,4'-tricyclo[5.3.1.0^3,^8]undecane]-3'-carboxylate
• IUPAC Traditional name: methyl (1'R,3S,3'R,8'S,9'S)-9'-ethyl-5,6-dimethoxy-2-oxo-1H-7'-azaspiro[indole-3,4'-tricyclo[5.3.1.0^3,^8]undecane]-3'-carboxylate
• Synonyms: Crassanine

Database IDs

• CAS Number: 16790-92-4

CALCULATED PROPERTIES

• Acid pKa: 13.27818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0874446
• LogD (pH = 7.4): 1.6737673
• Log P: 2.3557253
• Molar Refractivity: 112.4209 cm^3
• Polarizability: 43.585133 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder