2-[(2S,4S)-2-(diethylcarbamoyl)-4-(3,4-dimethylbenzamido)pyrrolidin-1-yl]acetic acid

• ChemBase ID: 658066
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cc(c(cc2)C)C)C1)CC(=O)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1CC(=O)O)NC(=O)c1ccc(c(c1)C)C)CC
• InChI: InChI=1S/C20H29N3O4/c1-5-22(6-2)20(27)17-10-16(11-23(17)12-18(24)25)21-19(26)15-8-7-13(3)14(4)9-15/h7-9,16-17H,5-6,10-12H2,1-4H3,(H,21,26)(H,24,25)/t16-,17-/m0/s1
• InChIKey: KVXJZDGFUDQQMV-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,4S)-2-(diethylcarbamoyl)-4-(3,4-dimethylbenzamido)pyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(2S,4S)-2-(diethylcarbamoyl)-4-(3,4-dimethylbenzamido)pyrrolidin-1-yl]acetic acid
• Synonyms: {(2S,4S)-2-[(diethylamino)carbonyl]-4-[(3,4-dimethylbenzoyl)amino]pyrrolidin-1-yl}acetic acid (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1491868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3387491
• LogD (pH = 7.4): -1.5282137
• Log P: -0.24824682
• Molar Refractivity: 103.7285 cm^3
• Polarizability: 39.492947 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.82
• LOG S: -5.56
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 7