(1S,2S,9R,10R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

• ChemBase ID: 204018
• Molecular Formular: C24H31N3O2S
• Molecular Mass: 425.58684
• Monoisotopic Mass: 425.21369825
• SMILES: C(=S)(N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: S=C(N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H31N3O2S/c30-24(25-19-6-7-21-22(14-19)29-11-10-28-21)27-9-3-4-16-12-17-13-18(23(16)27)15-26-8-2-1-5-20(17)26/h6-7,12,14,17-18,20,23H,1-5,8-11,13,15H2,(H,25,30)/t17-,18-,20+,23+/m0/s1
• InChIKey: ROXRXPHYGPLRPK-DSXMGRQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,9R,10R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioamide
• IUPAC Traditional name: (1S,2S,9R,10R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioamide

Database IDs

• PubChem SID: 164259928
• PubChem CID: 16401039

CALCULATED PROPERTIES

• Acid pKa: 9.045085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19624953
• LogD (pH = 7.4): 1.5060459
• Log P: 2.7919874
• Molar Refractivity: 125.4471 cm^3
• Polarizability: 48.180744 Å^3
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds