1-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 624115
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H28N4O3/c1-27-11-10-22-12-15-6-7-16(22)14-23(13-15)19(25)8-9-24-18-5-3-2-4-17(18)21-20(24)26/h2-5,15-16H,6-14H2,1H3,(H,21,26)/t15-,16-/m1/s1
• InChIKey: RVBSKVBANDSYDR-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{3-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9027164
• LogD (pH = 7.4): -0.14140408
• Log P: 0.91604453
• Molar Refractivity: 104.4253 cm^3
• Polarizability: 39.68537 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.86
• Polar Surface Area: 70.57 Å^2
• Rotatable Bonds: 6