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

• ChemBase ID: 480091
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)C(C)C)C(=O)O)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C19H25NO4/c1-12(2)15-10-20(11-16(15)17(21)22)18(23)19(8-9-19)13-4-6-14(24-3)7-5-13/h4-7,12,15-16H,8-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: LEPZOKWMMGCSAY-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3486037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4308203
• LogD (pH = 7.4): -0.3170643
• Log P: 2.610017
• Molar Refractivity: 89.9658 cm^3
• Polarizability: 35.218 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.84
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5