(8S)-6-(butan-2-yl)-2-(3,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 199472
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(CC)C)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCC(N1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OC)[nH]c2c1cccc2)C
• InChI: InChI=1S/C26H29N3O4/c1-5-15(2)28-14-23(30)29-20(26(28)31)13-18-17-8-6-7-9-19(17)27-24(18)25(29)16-10-11-21(32-3)22(12-16)33-4/h6-12,15,20,25,27H,5,13-14H2,1-4H3/t15?,20-,25?/m0/s1
• InChIKey: TWOWLNZKJAGDBM-RSASLARPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(butan-2-yl)-2-(3,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(3,4-dimethoxyphenyl)-6-(sec-butyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164255382
• PubChem CID: 16399409

CALCULATED PROPERTIES

• Acid pKa: 15.169902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9966698
• LogD (pH = 7.4): 2.9966698
• Log P: 2.9966698
• Molar Refractivity: 124.9325 cm^3
• Polarizability: 49.523968 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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