(5s,7s)-5-methyl-7-phenyl-2-(pyridin-3-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 212037
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cnccc1)C2)C)c1ccccc1
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@]1(CN(C2)C3c1cccnc1)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c1-19-11-22-13-20(18(19)24,16-7-3-2-4-8-16)14-23(12-19)17(22)15-6-5-9-21-10-15/h2-10,17H,11-14H2,1H3/t17?,19-,20+
• InChIKey: NJYBMPGQQDUMJC-CTXDPNEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5-methyl-7-phenyl-2-(pyridin-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1S,5R,7S)-5-methyl-7-phenyl-2-(pyridin-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164267947
• PubChem CID: 4839664

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3886166
• LogD (pH = 7.4): 2.8222759
• Log P: 2.831873
• Molar Refractivity: 92.9487 cm^3
• Polarizability: 36.54169 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (5:1)
• Classification: Derivatives & analogs of Natural Compounds