(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[3-(1H-imidazol-1-yl)propyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 737395
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)CCCn1cncc1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)CCCn1ccnc1
• InChI: InChI=1S/C19H25N3O4/c1-25-17-6-3-5-14(18(17)26-2)15-11-22(12-16(15)19(23)24)9-4-8-21-10-7-20-13-21/h3,5-7,10,13,15-16H,4,8-9,11-12H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: ZKJBRWGMYYYNFC-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[3-(1H-imidazol-1-yl)propyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[3-(imidazol-1-yl)propyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[3-(1H-imidazol-1-yl)propyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1448863
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.05549
• LogD (pH = 7.4): -1.566099
• Log P: -1.5516165
• Molar Refractivity: 97.9139 cm^3
• Polarizability: 37.754658 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.05
• LOG S: -4.79
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 8