5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 187950
• Molecular Formular: C26H28N4O5S
• Molecular Mass: 508.58932
• Monoisotopic Mass: 508.17804102
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(CN1CC2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: S=C1N(C)C(=O)C(C(=O)N1C)(CN1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28N4O5S/c1-27-23(32)26(24(33)28(2)25(27)36,10-16-6-7-20-21(9-16)35-15-34-20)14-29-11-17-8-18(13-29)19-4-3-5-22(31)30(19)12-17/h3-7,9,17-18H,8,10-15H2,1-2H3/t17-,18?/m1/s1
• InChIKey: OWXRIQCFUZEGMS-QNSVNVJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione

Database IDs

• PubChem SID: 164243860
• PubChem CID: 16396918

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6816592
• LogD (pH = 7.4): -0.4100075
• Log P: 1.7077856
• Molar Refractivity: 139.0339 cm^3
• Polarizability: 53.00393 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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