(2R,6R)-4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 760382
• Molecular Formular: C17H18ClN3O3
• Molecular Mass: 347.79612
• Monoisotopic Mass: 347.10366913
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCn1ncc(c1)Cl)C(=O)O
• Canonical SMILES: Clc1cnn(c1)CCN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C17H18ClN3O3/c18-12-7-19-21(8-12)6-5-20-9-14-13-3-1-2-4-15(13)24-11-17(14,10-20)16(22)23/h1-4,7-8,14H,5-6,9-11H2,(H,22,23)/t14-,17-/m1/s1
• InChIKey: ZXFDOXFOZOPBRS-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-4-[2-(4-chloropyrazol-1-yl)ethyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.9675176
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7854052
• LogD (pH = 7.4): -0.8221205
• Log P: -0.78578544
• Molar Refractivity: 100.4564 cm^3
• Polarizability: 34.593082 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -6.42