(3S,4R)-1-cyclohexanecarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 663812
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: N1(C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O)C(=O)C1CCCCC1
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1CCCCC1
• InChI: InChI=1S/C19H25NO4/c1-24-17-10-6-5-9-14(17)15-11-20(12-16(15)19(22)23)18(21)13-7-3-2-4-8-13/h5-6,9-10,13,15-16H,2-4,7-8,11-12H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: SWENDFPAHWXYAH-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-cyclohexanecarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-cyclohexanecarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(cyclohexylcarbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3512983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4794213
• LogD (pH = 7.4): -0.26894537
• Log P: 2.656121
• Molar Refractivity: 90.1182 cm^3
• Polarizability: 35.219597 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.34
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4