(2R,6R)-4-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 684218
• Molecular Formular: C18H18ClN3O4
• Molecular Mass: 375.80622
• Monoisotopic Mass: 375.09858375
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCn1ncc(c1)Cl)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H18ClN3O4/c19-12-7-20-22(8-12)6-5-16(23)21-9-14-13-3-1-2-4-15(13)26-11-18(14,10-21)17(24)25/h1-4,7-8,14H,5-6,9-11H2,(H,24,25)/t14-,18-/m1/s1
• InChIKey: QSLKTXKLWYPHIC-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6585095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56052744
• LogD (pH = 7.4): -2.0423949
• Log P: 1.2799313
• Molar Refractivity: 104.8369 cm^3
• Polarizability: 36.25158 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -4.26
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4