(2S)-4-(2-chloroethyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 202789
• Molecular Formular: C16H16ClN3O2
• Molecular Mass: 317.77014
• Monoisotopic Mass: 317.09310445
• SMILES: [C@@]12(N(C(=O)N(C2=O)CCCl)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: ClCCN1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C16H16ClN3O2/c1-16-13-11(10-4-2-3-5-12(10)18-13)6-8-20(16)15(22)19(9-7-17)14(16)21/h2-5,18H,6-9H2,1H3/t16-/m0/s1
• InChIKey: DCRUXFCEVAGTIL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-chloroethyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-(2-chloroethyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164258699
• PubChem CID: 6570769

CALCULATED PROPERTIES

• Acid pKa: 15.004288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0894685
• LogD (pH = 7.4): 2.0894685
• Log P: 2.0894685
• Molar Refractivity: 83.5276 cm^3
• Polarizability: 33.039433 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds