2-[(3R,4S)-3-(2-methyl-1H-pyrrole-3-amido)-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 788077
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)O)C(C)C)c([nH]cc1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cc[nH]c1C)CC(=O)O)C
• InChI: InChI=1S/C15H23N3O3/c1-9(2)12-6-18(8-14(19)20)7-13(12)17-15(21)11-4-5-16-10(11)3/h4-5,9,12-13,16H,6-8H2,1-3H3,(H,17,21)(H,19,20)/t12-,13+/m1/s1
• InChIKey: KSMAGLXNBRJFMM-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-(2-methyl-1H-pyrrole-3-amido)-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S,4R)-3-isopropyl-4-(2-methyl-1H-pyrrole-3-amido)pyrrolidin-1-yl]acetic acid
• Synonyms: ((3S*,4R*)-3-isopropyl-4-{[(2-methyl-1H-pyrrol-3-yl)carbonyl]amino}-1-pyrrolidinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 1.449054
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7468897
• LogD (pH = 7.4): -1.7510035
• Log P: -1.7469227
• Molar Refractivity: 80.1779 cm^3
• Polarizability: 30.552427 Å^3
• Polar Surface Area: 85.43 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 1.0
• LOG S: -4.26
• Polar Surface Area: 85.43 Å^2