(3S,4S)-1-[3-(3-methoxyphenyl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 748346
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cc(OC)ccc1)C(C)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-12(2)15-10-19(11-16(15)18(21)22)17(20)8-7-13-5-4-6-14(9-13)23-3/h4-6,9,12,15-16H,7-8,10-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: CDCRIRHLADXOSA-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(3-methoxyphenyl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-[3-(3-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-isopropyl-1-[3-(3-methoxyphenyl)propanoyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.368796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2588638
• LogD (pH = 7.4): -0.49254915
• Log P: 2.419311
• Molar Refractivity: 87.2935 cm^3
• Polarizability: 34.104977 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -3.96
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6