6-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 625010
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1[nH]c(=O)ccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1cccc(=O)[nH]1
• InChI: InChI=1S/C22H23N3O4/c26-19-3-1-2-16(23-19)22(27)25-11-15(14-4-5-17-18(10-14)29-12-28-17)21-20(25)13-6-8-24(21)9-7-13/h1-5,10,13,15,20-21H,6-9,11-12H2,(H,23,26)/t15-,20+,21+/m0/s1
• InChIKey: VOXAUWLLQDCIEV-IWMITWMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-{[(2R*,3R*,6R*)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.576049
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5029637
• LogD (pH = 7.4): 0.2404971
• Log P: 0.7229826
• Molar Refractivity: 107.7814 cm^3
• Polarizability: 40.982246 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.9
• LOG S: -2.84
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 2