(1S,5R)-3-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 623799
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)9-10-24-16-8-7-15(20(24)27)11-23(12-16)19(26)13-25-21-17-5-3-4-6-18(17)22-25/h3-6,9,15-16H,7-8,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: XIPOQCGMGFQEJR-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(1,2,3-benzotriazol-2-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2H-1,2,3-benzotriazol-2-ylacetyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7238911
• LogD (pH = 7.4): 1.7238919
• Log P: 1.7238919
• Molar Refractivity: 113.9593 cm^3
• Polarizability: 40.264168 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.14
• LOG S: -4.56
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4