(1R,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 490072
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)CCC2)N(C)C
• InChI: InChI=1S/C20H27N3O2/c1-21(2)20(25)22-11-14-6-9-18(13-22)23(12-14)19(24)17-8-7-15-4-3-5-16(15)10-17/h7-8,10,14,18H,3-6,9,11-13H2,1-2H3/t14-,18+/m0/s1
• InChIKey: NCFZINMLPIJDPG-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-(2,3-dihydro-1H-inden-5-ylcarbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0368297
• LogD (pH = 7.4): 2.0368304
• Log P: 2.0368304
• Molar Refractivity: 98.4238 cm^3
• Polarizability: 37.106133 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.12
• LOG S: -3.5
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 1