(5r,7r)-2-(6-chloro-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decane

• ChemBase ID: 221995
• Molecular Formular: C18H22ClN3
• Molecular Mass: 315.84038
• Monoisotopic Mass: 315.1502254
• SMILES: c1(C2N3C[C@]4(CN2C[C@@](C3)(C4)C)C)c[nH]c2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]cc2C1N2C[C@]3(CN1C[C@@](C2)(C3)C)C
• InChI: InChI=1S/C18H22ClN3/c1-17-7-18(2)10-21(8-17)16(22(9-17)11-18)14-6-20-15-5-12(19)3-4-13(14)15/h3-6,16,20H,7-11H2,1-2H3/t16?,17-,18+
• InChIKey: RMOQRZWGASUDQO-AYHJJNSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5r,7r)-2-(6-chloro-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decane
• IUPAC Traditional name: (1r,5R,7S)-2-(6-chloro-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decane

Database IDs

• PubChem SID: 164277905
• PubChem CID: 39377519

CALCULATED PROPERTIES

• Acid pKa: 15.352013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4128847
• LogD (pH = 7.4): 3.6678748
• Log P: 3.7738972
• Molar Refractivity: 90.1569 cm^3
• Polarizability: 36.69764 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds