(5R,7S)-2-(1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine

• ChemBase ID: 219901
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(C2N3C[C@]4([C@H]([C@](CN2C4)(C3)C)N)C)c[nH]c2c1cccc2
• Canonical SMILES: N[C@@H]1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H24N4/c1-17-8-21-10-18(2,16(17)19)11-22(9-17)15(21)13-7-20-14-6-4-3-5-12(13)14/h3-7,15-16,20H,8-11,19H2,1-2H3/t15?,16-,17-,18+
• InChIKey: WAQWAZXWVHAKST-CXQHZBQXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275811
• PubChem CID: 17571772

CALCULATED PROPERTIES

• Acid pKa: 15.72276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4433
• LogD (pH = 7.4): -0.34660557
• Log P: 1.988067
• Molar Refractivity: 88.3711 cm^3
• Polarizability: 36.412067 Å^3
• Polar Surface Area: 48.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds