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

• ChemBase ID: 206109
• Molecular Formular: C22H27Cl2N3S
• Molecular Mass: 436.44088
• Monoisotopic Mass: 435.13027424
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1)Cl)NC(=S)N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C22H27Cl2N3S/c23-17-10-18(24)12-19(11-17)25-22(28)27-7-3-4-14-8-15-9-16(21(14)27)13-26-6-2-1-5-20(15)26/h8,10-12,15-16,20-21H,1-7,9,13H2,(H,25,28)/t15-,16-,20-,21-/m1/s1
• InChIKey: RJSBLMGVGPVIET-IMAQQZIHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262019
• PubChem CID: 5303921

CALCULATED PROPERTIES

• Acid pKa: 8.935108
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8928392
• LogD (pH = 7.4): 3.204664
• Log P: 4.4321885
• Molar Refractivity: 124.0993 cm^3
• Polarizability: 47.60018 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds