2-(2,3-dihydro-1H-inden-1-yl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl]ethan-1-one

• ChemBase ID: 460036
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: [C@]123[C@@](CN(C(=O)CC4c5c(CC4)cccc5)C1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CN1C[C@]23[C@](C1)(CN(C2)C)CN(C3)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H29N3O/c1-22-10-20-12-23(2)13-21(20,11-22)15-24(14-20)19(25)9-17-8-7-16-5-3-4-6-18(16)17/h3-6,17H,7-15H2,1-2H3/t17?,20-,21+
• InChIKey: YZEBYJDEIAHGLM-PRJVBOEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecan-3-yl]ethanone
• Synonyms: (1s,5s)-3-(2,3-dihydro-1H-inden-1-ylacetyl)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0~1,5~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.1001978
• LogD (pH = 7.4): -0.49424258
• Log P: 1.2559943
• Molar Refractivity: 100.68 cm^3
• Polarizability: 39.22773 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.43
• LOG S: -3.75
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 2