(3S,4R)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 515029
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1nc(cc1C)C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H25N3O4/c1-13-9-14(2)23(21-13)8-7-19(24)22-11-17(18(12-22)20(25)26)15-5-4-6-16(10-15)27-3/h4-6,9-10,17-18H,7-8,11-12H2,1-3H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: LXNPOSKZYSGDSM-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.31
• LOG S: -3.88
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 111.7589 cm^3
• Polarizability: 38.527557 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.9800048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42902723
• LogD (pH = 7.4): -2.0181296
• Log P: 0.75283414