(3S,4R)-4-(2,3-dimethoxyphenyl)-1-{2-[(dimethylcarbamoyl)amino]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 455652
• Molecular Formular: C18H25N3O6
• Molecular Mass: 379.4076
• Monoisotopic Mass: 379.17433554
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C(=O)CNC(=O)N(C)C)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C18H25N3O6/c1-20(2)18(25)19-8-15(22)21-9-12(13(10-21)17(23)24)11-6-5-7-14(26-3)16(11)27-4/h5-7,12-13H,8-10H2,1-4H3,(H,19,25)(H,23,24)/t12-,13+/m0/s1
• InChIKey: KYEBVZXMRHBVBN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-{2-[(dimethylcarbamoyl)amino]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-{2-[(dimethylcarbamoyl)amino]acetyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-{N-[(dimethylamino)carbonyl]glycyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.804698
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3041875
• LogD (pH = 7.4): -3.866748
• Log P: -0.6065291
• Molar Refractivity: 96.6528 cm^3
• Polarizability: 37.240654 Å^3
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.68
• LOG S: -2.55
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 6