2-(2-chloro-4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-6-methoxyphenoxy)acetic acid

• ChemBase ID: 393675
• Molecular Formular: C16H23ClN2O5
• Molecular Mass: 358.81722
• Monoisotopic Mass: 358.12954953
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1cc(c(c(c1)OC)OCC(=O)O)Cl
• Canonical SMILES: COc1cc(CN2C[C@@H]([C@H](C2)O)N(C)C)cc(c1OCC(=O)O)Cl
• InChI: InChI=1S/C16H23ClN2O5/c1-18(2)12-7-19(8-13(12)20)6-10-4-11(17)16(14(5-10)23-3)24-9-15(21)22/h4-5,12-13,20H,6-9H2,1-3H3,(H,21,22)/t12-,13-/m0/s1
• InChIKey: CMTMMVBEYSXTMM-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-6-methoxyphenoxy)acetic acid
• IUPAC Traditional name: 2-chloro-4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-6-methoxyphenoxyacetic acid
• Synonyms: (2-chloro-4-{[(3S*,4S*)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-6-methoxyphenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6901984
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7791662
• LogD (pH = 7.4): -1.7835795
• Log P: -1.775225
• Molar Refractivity: 90.0993 cm^3
• Polarizability: 35.526875 Å^3
• Polar Surface Area: 82.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.26
• LOG S: -4.11
• Polar Surface Area: 82.47 Å^2
• Rotatable Bonds: 7