(1S,2S,9R,10R)-3-(2,6-dichloropyridine-3-carbonyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene

• ChemBase ID: 220244
• Molecular Formular: C21H25Cl2N3O
• Molecular Mass: 406.3487
• Monoisotopic Mass: 405.1374678
• SMILES: N1(C(=O)c2c(nc(cc2)Cl)Cl)[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1
• Canonical SMILES: Clc1ccc(c(n1)Cl)C(=O)N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C21H25Cl2N3O/c22-18-7-6-16(20(23)24-18)21(27)26-9-3-4-13-10-14-11-15(19(13)26)12-25-8-2-1-5-17(14)25/h6-7,10,14-15,17,19H,1-5,8-9,11-12H2/t14-,15-,17+,19+/m0/s1
• InChIKey: JRJMZGVDWPHJIW-MFWIUYSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,9R,10R)-3-(2,6-dichloropyridine-3-carbonyl)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene
• IUPAC Traditional name: (1S,2S,9R,10R)-3-(2,6-dichloropyridine-3-carbonyl)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene

Database IDs

• PubChem SID: 164276154
• PubChem CID: 17572067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16030054
• LogD (pH = 7.4): 1.4459339
• Log P: 3.545265
• Molar Refractivity: 111.6128 cm^3
• Polarizability: 42.161743 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds