(1R,9R,16R,21R)-18-(methoxycarbonyl)-12-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-trien-12-ium chloride

• ChemBase ID: 183926
• Molecular Formular: C22H29ClN2O2
• Molecular Mass: 388.93086
• Monoisotopic Mass: 388.19175586
• SMILES: [C@]123[C@@]4([C@H]5[C@@](CC1C(=O)OC)(CC3)CCC[N+]5(CC4)C)c1c(N2)cccc1.[Cl-]
• Canonical SMILES: COC(=O)C1C[C@@]23CCC[N+]4([C@H]3[C@@]3([C@]1(CC2)Nc1c3cccc1)CC4)C.[Cl-]
• InChI: InChI=1S/C22H29N2O2.ClH/c1-24-12-5-8-20-9-10-22(16(14-20)18(25)26-2)21(11-13-24,19(20)24)15-6-3-4-7-17(15)23-22;/h3-4,6-7,16,19,23H,5,8-14H2,1-2H3;1H/q+1;/p-1/t16?,19-,20-,21-,22-,24?;/m1./s1
• InChIKey: DHZSILOPVGOHMQ-ZCDSIMHASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,16R,21R)-18-(methoxycarbonyl)-12-methyl-2,12-diazahexacyclo[14.2.2.1^9,^1^2.0^1,^9.0^3,^8.0^1^6,^2^1]henicosa-3,5,7-trien-12-ium chloride
• IUPAC Traditional name: (1R,9R,16R,21R)-18-(methoxycarbonyl)-12-methyl-2,12-diazahexacyclo[14.2.2.1^9,^1^2.0^1,^9.0^3,^8.0^1^6,^2^1]henicosa-3,5,7-trien-12-ium chloride

Database IDs

• PubChem SID: 164239836
• PubChem CID: 52993340

CALCULATED PROPERTIES

• Acid pKa: 17.73566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.878824
• LogD (pH = 7.4): -1.8757867
• Log P: -1.8757478
• Molar Refractivity: 112.9501 cm^3
• Polarizability: 39.513832 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds