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

• ChemBase ID: 436207
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)CCCc1cnccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)CCCc1cccnc1
• InChI: InChI=1S/C21H26N2O4/c1-26-19-9-3-8-16(20(19)27-2)17-13-23(14-18(17)21(24)25)11-5-7-15-6-4-10-22-12-15/h3-4,6,8-10,12,17-18H,5,7,11,13-14H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: IUYOUVBDYLEALR-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1458874
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.501912
• LogD (pH = 7.4): -0.33649284
• Log P: -0.33879945
• Molar Refractivity: 102.9197 cm^3
• Polarizability: 40.026363 Å^3
• Polar Surface Area: 71.89 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: 2.31
• LOG S: -4.64
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 8