4-{[(3S)-1-benzylpyrrolidin-3-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 484512
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)O)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-12-16(13(2)20-17(12)19(24)25)18(23)21-15-8-9-22(11-15)10-14-6-4-3-5-7-14/h3-7,15,20H,8-11H2,1-2H3,(H,21,23)(H,24,25)/t15-/m0/s1
• InChIKey: CXBXERDRWICNLV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S)-1-benzylpyrrolidin-3-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-{[(3S)-1-benzylpyrrolidin-3-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-({[(3S)-1-benzylpyrrolidin-3-yl]amino}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3688397
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.62032706
• LogD (pH = 7.4): -0.6727579
• Log P: -0.6201662
• Molar Refractivity: 97.3148 cm^3
• Polarizability: 36.338833 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.14
• LOG S: -3.52
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 5