(2S,4R)-7-(2,2-dichloro-1-methylcyclopropanecarbonyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

• ChemBase ID: 189807
• Molecular Formular: C15H18Cl2N2O
• Molecular Mass: 313.22222
• Monoisotopic Mass: 312.07961857
• SMILES: C1(C(C1)(Cl)Cl)(C(=O)n1c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)C
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=O)C1(C)CC1(Cl)Cl
• InChI: InChI=1S/C15H18Cl2N2O/c1-7-10-9(5-8-11(10)13(8,2)3)19(18-7)12(20)14(4)6-15(14,16)17/h8,11H,5-6H2,1-4H3/t8-,11-,14?/m1/s1
• InChIKey: MCUSISQBVWANQN-CJCHVLCXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-7-(2,2-dichloro-1-methylcyclopropanecarbonyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene
• IUPAC Traditional name: (2S,4R)-7-(2,2-dichloro-1-methylcyclopropanecarbonyl)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene

Database IDs

• PubChem SID: 164245717
• PubChem CID: 16397357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.827326
• LogD (pH = 7.4): 2.8273282
• Log P: 2.8273282
• Molar Refractivity: 80.3062 cm^3
• Polarizability: 30.593977 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds