1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione

• ChemBase ID: 456356
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)C(=O)N2CCCC2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(C(=O)N1CCCC1)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H29N3O2/c26-21(23-9-3-4-10-23)22(27)25-14-16-7-8-19(25)15-24(13-16)20-11-17-5-1-2-6-18(17)12-20/h1-2,5-6,16,19-20H,3-4,7-15H2/t16-,19+/m0/s1
• InChIKey: SHEUZLSNDARWIX-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethane-1,2-dione
• Synonyms: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[oxo(1-pyrrolidinyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0131236
• LogD (pH = 7.4): 0.71425915
• Log P: 1.9528606
• Molar Refractivity: 105.4297 cm^3
• Polarizability: 40.665092 Å^3
• Polar Surface Area: 43.86 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: 1.57
• LOG S: -3.22
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2