(3aR,5R,6S,7aS)-2-(4-chloro-2-methoxybenzoyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 857141
• Molecular Formular: C16H20ClNO4
• Molecular Mass: 325.7873
• Monoisotopic Mass: 325.10808581
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)OC)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C16H20ClNO4/c1-22-15-6-11(17)2-3-12(15)16(21)18-7-9-4-13(19)14(20)5-10(9)8-18/h2-3,6,9-10,13-14,19-20H,4-5,7-8H2,1H3/t9-,10+,13+,14-
• InChIKey: STDSZXJMPMAVHP-DHPDLVEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(4-chloro-2-methoxybenzoyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(4-chloro-2-methoxybenzoyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(4-chloro-2-methoxybenzoyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.817144
• LogD (pH = 7.4): 0.8171439
• Log P: 0.81714404
• Molar Refractivity: 83.1128 cm^3
• Polarizability: 32.14668 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.26
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2