(7S)-3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 217217
• Molecular Formular: C27H25N3O5
• Molecular Mass: 471.5045
• Monoisotopic Mass: 471.17942092
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCCc2c[nH]c4c2cccc4)C=C3)CN(C1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)Cc1ccc3c(c1)OCO3)O2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H25N3O5/c31-25(28-10-8-17-12-29-19-4-2-1-3-18(17)19)23-21-7-9-27(35-21)14-30(26(32)24(23)27)13-16-5-6-20-22(11-16)34-15-33-20/h1-7,9,11-12,21,23-24,29H,8,10,13-15H2,(H,28,31)/t21-,23-,24+,27-/m0/s1
• InChIKey: UTEXEVRNNFJJAJ-NEGYVOTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (7S)-3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164273127
• PubChem CID: 40854377

CALCULATED PROPERTIES

• Acid pKa: 15.227538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0318654
• LogD (pH = 7.4): 2.0318654
• Log P: 2.0318654
• Molar Refractivity: 127.504 cm^3
• Polarizability: 50.365097 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds