3-{2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl}-7-hydroxy-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 217769
• Molecular Formular: C28H34N2O4
• Molecular Mass: 462.58056
• Monoisotopic Mass: 462.25185758
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)O)CC(=O)N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1
• Canonical SMILES: O=C(N1CCCC2=C[C@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C28H34N2O4/c1-16-21-8-9-24(31)17(2)27(21)34-28(33)22(16)14-25(32)30-11-5-6-18-12-19-13-20(26(18)30)15-29-10-4-3-7-23(19)29/h8-9,12,19-20,23,26,31H,3-7,10-11,13-15H2,1-2H3/t19-,20+,23+,26+/m0/s1
• InChIKey: JSTREGLAPOVMCR-XOKJFZFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-oxoethyl}-7-hydroxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-{2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-oxoethyl}-7-hydroxy-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164273679
• PubChem CID: 16407765

CALCULATED PROPERTIES

• Acid pKa: 8.19496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.034447152
• LogD (pH = 7.4): 1.3267075
• Log P: 2.0367618
• Molar Refractivity: 132.1995 cm^3
• Polarizability: 50.795383 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds