1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butane-1,2-dione

• ChemBase ID: 652176
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)C(=O)CC
• Canonical SMILES: CCC(=O)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H26N2O3/c1-3-17(23)20(24)22-12-16(13-4-6-15(25-2)7-5-13)19-18(22)14-8-10-21(19)11-9-14/h4-7,14,16,18-19H,3,8-12H2,1-2H3/t16-,18+,19+/m0/s1
• InChIKey: MVFIVYFGADNPCD-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butane-1,2-dione
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butane-1,2-dione
• Synonyms: 1-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-1-oxobutan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.29711
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.287318
• LogD (pH = 7.4): 1.8830929
• Log P: 2.1861265
• Molar Refractivity: 95.7437 cm^3
• Polarizability: 37.407078 Å^3
• Polar Surface Area: 49.85 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: 1.58
• LOG S: -3.05
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4