(1R,5R)-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 863196
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3[nH]c4c(c3C)cc(cc4)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C21H30N4O2/c1-14-18-9-17(27-4)7-8-19(18)22-20(14)13-24-10-15-5-6-16(24)12-25(11-15)21(26)23(2)3/h7-9,15-16,22H,5-6,10-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: BEBMYQCPVUDGCQ-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.04248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5286295
• LogD (pH = 7.4): 1.2441472
• Log P: 2.0470624
• Molar Refractivity: 107.6819 cm^3
• Polarizability: 42.483818 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -4.18
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 3