N,N-dimethyl-2-[(1S,5R)-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 636002
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(Cc2cc3c(cc2C)OCCO3)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C21H31N3O3/c1-15-8-19-20(27-7-6-26-19)9-17(15)12-24-11-16-4-5-18(24)13-23(10-16)14-21(25)22(2)3/h8-9,16,18H,4-7,10-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: WYJQHOHKKPTILJ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(1S,5R)-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC Traditional name: N,N-dimethyl-2-[(1S,5R)-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• Synonyms: N,N-dimethyl-2-{(1S*,5R*)-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5613388
• LogD (pH = 7.4): 0.21387456
• Log P: 1.4767951
• Molar Refractivity: 106.171 cm^3
• Polarizability: 41.29976 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -3.25
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4