(1R,2S,9S,10R)-N-(2H-1,3-benzodioxol-5-yl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

• ChemBase ID: 205958
• Molecular Formular: C23H29N3O2S
• Molecular Mass: 411.56026
• Monoisotopic Mass: 411.19804818
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: S=C(N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H29N3O2S/c29-23(24-18-6-7-20-21(12-18)28-14-27-20)26-9-3-4-15-10-16-11-17(22(15)26)13-25-8-2-1-5-19(16)25/h6-7,10,12,16-17,19,22H,1-5,8-9,11,13-14H2,(H,24,29)/t16-,17-,19-,22-/m1/s1
• InChIKey: KLOZPBAJHPVGHH-VALFRTSSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261868
• PubChem CID: 5303922

CALCULATED PROPERTIES

• Acid pKa: 9.03895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30643123
• LogD (pH = 7.4): 1.6163294
• Log P: 2.8991437
• Molar Refractivity: 120.2566 cm^3
• Polarizability: 46.334656 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