(1R,5R)-3-(2H-1,3-benzodioxole-5-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 690649
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H26N2O3/c1-14(2)7-8-21-10-15-3-5-17(21)12-22(11-15)20(23)16-4-6-18-19(9-16)25-13-24-18/h4,6-7,9,15,17H,3,5,8,10-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: NPVMYWDOJKISJJ-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(2H-1,3-benzodioxole-5-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-(2H-1,3-benzodioxole-5-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(1,3-benzodioxol-5-ylcarbonyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.049266662
• LogD (pH = 7.4): 1.722214
• Log P: 2.6729236
• Molar Refractivity: 97.6864 cm^3
• Polarizability: 37.549255 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -3.73
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3