2-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethyl (1R,2S)-2-phenylcyclopropane-1-carboxylate

• ChemBase ID: 193145
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)CCOC(=O)[C@H]1[C@H](C1)c1ccccc1)(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H]1c1ccccc1)OCCn1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C22H26N2O2/c1-13-19-18(12-17-20(19)22(17,2)3)24(23-13)9-10-26-21(25)16-11-15(16)14-7-5-4-6-8-14/h4-8,15-17,20H,9-12H2,1-3H3/t15-,16-,17-,20-/m1/s1
• InChIKey: GQZIZOKREDEUNO-WOCWXWTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]ethyl (1R,2S)-2-phenylcyclopropane-1-carboxylate
• IUPAC Traditional name: 2-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]ethyl (1R,2S)-2-phenylcyclopropane-1-carboxylate

Database IDs

• PubChem SID: 164249055
• PubChem CID: 11874556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5068116
• LogD (pH = 7.4): 3.508684
• Log P: 3.5087078
• Molar Refractivity: 111.6699 cm^3
• Polarizability: 39.007683 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds