(1S,5R)-3-{3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanoyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 831236
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCn1c(CO)nc2c1cccc2
• InChI: InChI=1S/C21H28N4O3/c1-2-10-24-16-8-7-15(21(24)28)12-23(13-16)20(27)9-11-25-18-6-4-3-5-17(18)22-19(25)14-26/h3-6,15-16,26H,2,7-14H2,1H3/t15-,16+/m0/s1
• InChIKey: KLNUXQNXIILGHD-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanoyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanoyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7314054
• LogD (pH = 7.4): 0.78073263
• Log P: 0.7814024
• Molar Refractivity: 105.225 cm^3
• Polarizability: 42.001488 Å^3
• Polar Surface Area: 78.67 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: 1.79
• LOG S: -3.53
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6