(2S,4R)-1-[2-(3-cyclopropanecarbonyl-1H-indol-1-yl)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase ID: 335409
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(cn(c2c1cccc2)CC(=O)N1[C@@H](C[C@H](C1)N(C)C)C(=O)O)C(=O)C1CC1
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C(=O)Cn1cc(c2c1cccc2)C(=O)C1CC1)C(=O)O)C
• InChI: InChI=1S/C21H25N3O4/c1-22(2)14-9-18(21(27)28)24(10-14)19(25)12-23-11-16(20(26)13-7-8-13)15-5-3-4-6-17(15)23/h3-6,11,13-14,18H,7-10,12H2,1-2H3,(H,27,28)/t14-,18+/m1/s1
• InChIKey: WUKHGHACLFPITR-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[2-(3-cyclopropanecarbonyl-1H-indol-1-yl)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-[2-(3-cyclopropanecarbonylindol-1-yl)acetyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-1-{[3-(cyclopropylcarbonyl)-1H-indol-1-yl]acetyl}-4-(dimethylamino)pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.475779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3217274
• LogD (pH = 7.4): -1.3729624
• Log P: -1.3210472
• Molar Refractivity: 103.959 cm^3
• Polarizability: 41.319405 Å^3
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -3.55
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 6